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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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/15-Agno-3c84f624/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/15-Agno-3c84f624/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: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 20, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 19, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 16, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 15, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 14, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 37
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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: 147.974703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 147.974703 (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: 312.889 (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: -292.416931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.416931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.336298 (E_RNA)
where:
Base-Base interactions energy: -147.150
where: short stacking energy: -124.125
Base-Backbone interact. energy: -0.270
local terms energy: -153.915720
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -38.878
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -28.241
Dist. restrs. and SS energy: 8.919 (S_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: -264.771242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.010737 (E_RNA)
where:
Base-Base interactions energy: -130.856
where: short stacking energy: -98.107
Base-Backbone interact. energy: -0.332
local terms energy: -138.859825
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -36.531
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -19.491
Dist. restrs. and SS energy: 5.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -314.306672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.306672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.672138 (E_RNA)
where:
Base-Base interactions energy: -179.541
where: short stacking energy: -104.425
Base-Backbone interact. energy: -0.413
local terms energy: -141.755980
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -38.696
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -23.852
Dist. restrs. and SS energy: 7.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -265.233949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.233949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.787393 (E_RNA)
where:
Base-Base interactions energy: -144.690
where: short stacking energy: -97.161
Base-Backbone interact. energy: -0.051
local terms energy: -129.286925
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -13.139
Dist. restrs. and SS energy: 8.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -266.990468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.990468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.130237 (E_RNA)
where:
Base-Base interactions energy: -137.006
where: short stacking energy: -81.389
Base-Backbone interact. energy: 0.431
local terms energy: -136.734170
where:
bonds (distance) C4'-P energy: -34.179
bonds (distance) P-C4' energy: -32.008
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -20.860
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -253.476700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.476700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.572884 (E_RNA)
where:
Base-Base interactions energy: -127.259
where: short stacking energy: -85.135
Base-Backbone interact. energy: -0.587
local terms energy: -134.969446
where:
bonds (distance) C4'-P energy: -34.041
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -15.932
tors. eta vs tors. theta energy: -19.480
Dist. restrs. and SS energy: 9.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -211.344056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.344056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.065707 (E_RNA)
where:
Base-Base interactions energy: -111.104
where: short stacking energy: -75.303
Base-Backbone interact. energy: 7.985
local terms energy: -113.947145
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -21.335
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -185.371834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.421814 (E_RNA)
where:
Base-Base interactions energy: -88.981
where: short stacking energy: -50.005
Base-Backbone interact. energy: -1.029
local terms energy: -106.751860
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -35.477
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: 0.236
Dist. restrs. and SS energy: 11.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -216.892004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.765146 (E_RNA)
where:
Base-Base interactions energy: -112.683
where: short stacking energy: -57.700
Base-Backbone interact. energy: 0.245
local terms energy: -114.327302
where:
bonds (distance) C4'-P energy: -33.108
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -9.327
Dist. restrs. and SS energy: 9.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -169.350502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.350502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.020444 (E_RNA)
where:
Base-Base interactions energy: -76.930
where: short stacking energy: -64.500
Base-Backbone interact. energy: -0.065
local terms energy: -107.488442
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -20.080
flat angles P-C4'-P energy: -16.270
tors. eta vs tors. theta energy: -10.810
Dist. restrs. and SS energy: 14.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -322.085441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.085441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.135203 (E_RNA)
where:
Base-Base interactions energy: -168.522
where: short stacking energy: -103.263
Base-Backbone interact. energy: 0.108
local terms energy: -160.721100
where:
bonds (distance) C4'-P energy: -37.104
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -22.441
Dist. restrs. and SS energy: 7.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -316.007102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.007102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.486444 (E_RNA)
where:
Base-Base interactions energy: -174.972
where: short stacking energy: -112.717
Base-Backbone interact. energy: -0.631
local terms energy: -147.546255
where:
bonds (distance) C4'-P energy: -36.972
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -21.380
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -379.499698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.499698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.869780 (E_RNA)
where:
Base-Base interactions energy: -222.182
where: short stacking energy: -123.043
Base-Backbone interact. energy: -1.726
local terms energy: -161.961524
where:
bonds (distance) C4'-P energy: -31.210
bonds (distance) P-C4' energy: -41.913
flat angles C4'-P-C4' energy: -38.400
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -28.949
Dist. restrs. and SS energy: 6.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -280.502821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.502821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.101401 (E_RNA)
where:
Base-Base interactions energy: -155.379
where: short stacking energy: -86.753
Base-Backbone interact. energy: -1.342
local terms energy: -129.380706
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -12.271
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -274.740071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.740071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.202781 (E_RNA)
where:
Base-Base interactions energy: -153.191
where: short stacking energy: -78.409
Base-Backbone interact. energy: -0.278
local terms energy: -128.734305
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -13.808
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -239.323029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.323029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.086005 (E_RNA)
where:
Base-Base interactions energy: -133.836
where: short stacking energy: -72.211
Base-Backbone interact. energy: -1.044
local terms energy: -115.206132
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 10.763 (S_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: -276.578764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.578764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.628704 (E_RNA)
where:
Base-Base interactions energy: -167.009
where: short stacking energy: -88.386
Base-Backbone interact. energy: -0.440
local terms energy: -114.179714
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -13.225
Dist. restrs. and SS energy: 5.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -224.055874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.055874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.799441 (E_RNA)
where:
Base-Base interactions energy: -122.162
where: short stacking energy: -73.307
Base-Backbone interact. energy: -0.539
local terms energy: -108.098625
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -31.500
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -13.991
tors. eta vs tors. theta energy: -9.755
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -222.056499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.546102 (E_RNA)
where:
Base-Base interactions energy: -117.811
where: short stacking energy: -62.797
Base-Backbone interact. energy: -1.892
local terms energy: -110.842621
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -10.830
Dist. restrs. and SS energy: 8.490 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -202.426465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.114101 (E_RNA)
where:
Base-Base interactions energy: -116.861
where: short stacking energy: -75.747
Base-Backbone interact. energy: -0.322
local terms energy: -94.930995
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -6.047
Dist. restrs. and SS energy: 9.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -378.398205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.389481 (E_RNA)
where:
Base-Base interactions energy: -238.103
where: short stacking energy: -128.652
Base-Backbone interact. energy: -0.443
local terms energy: -148.843068
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -27.668
Dist. restrs. and SS energy: 8.991 (S_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: -315.275016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.605843 (E_RNA)
where:
Base-Base interactions energy: -186.908
where: short stacking energy: -107.574
Base-Backbone interact. energy: -0.475
local terms energy: -135.185604
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -36.769
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -25.506
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -406.666214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.666214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.478108 (E_RNA)
where:
Base-Base interactions energy: -248.978
where: short stacking energy: -123.303
Base-Backbone interact. energy: -0.685
local terms energy: -165.815351
where:
bonds (distance) C4'-P energy: -36.134
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -32.910
Dist. restrs. and SS energy: 8.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -337.806253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.806253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.762660 (E_RNA)
where:
Base-Base interactions energy: -205.570
where: short stacking energy: -107.275
Base-Backbone interact. energy: 1.744
local terms energy: -138.936193
where:
bonds (distance) C4'-P energy: -34.147
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -19.595
Dist. restrs. and SS energy: 4.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -288.374908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.881060 (E_RNA)
where:
Base-Base interactions energy: -167.431
where: short stacking energy: -90.646
Base-Backbone interact. energy: -0.421
local terms energy: -129.029057
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -40.031
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -241.577901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.577901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.249168 (E_RNA)
where:
Base-Base interactions energy: -142.596
where: short stacking energy: -78.064
Base-Backbone interact. energy: 2.679
local terms energy: -109.331917
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -10.314
Dist. restrs. and SS energy: 7.671 (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: 4
Temperature: 1.200000
Total energy: -294.595819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.663076 (E_RNA)
where:
Base-Base interactions energy: -178.747
where: short stacking energy: -92.361
Base-Backbone interact. energy: 0.712
local terms energy: -121.628187
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -34.823
flat angles C4'-P-C4' energy: -18.543
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -23.272
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -269.459982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.957152 (E_RNA)
where:
Base-Base interactions energy: -157.545
where: short stacking energy: -92.197
Base-Backbone interact. energy: -0.187
local terms energy: -118.225276
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -17.974
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -215.969260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.969260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.730649 (E_RNA)
where:
Base-Base interactions energy: -129.314
where: short stacking energy: -57.536
Base-Backbone interact. energy: -0.529
local terms energy: -92.888244
where:
bonds (distance) C4'-P energy: -17.032
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -12.353
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -173.873310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.258039 (E_RNA)
where:
Base-Base interactions energy: -83.339
where: short stacking energy: -47.246
Base-Backbone interact. energy: -0.212
local terms energy: -99.706385
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: 1.786
Dist. restrs. and SS energy: 9.385 (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: 5
Temperature: 0.900000
Total energy: -407.845163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.845163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.468544 (E_RNA)
where:
Base-Base interactions energy: -246.452
where: short stacking energy: -138.982
Base-Backbone interact. energy: -0.362
local terms energy: -170.699018
where:
bonds (distance) C4'-P energy: -37.768
bonds (distance) P-C4' energy: -38.658
flat angles C4'-P-C4' energy: -37.153
flat angles P-C4'-P energy: -28.637
tors. eta vs tors. theta energy: -28.483
Dist. restrs. and SS energy: 8.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -413.198948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.346155 (E_RNA)
where:
Base-Base interactions energy: -248.331
where: short stacking energy: -123.729
Base-Backbone interact. energy: -0.484
local terms energy: -170.786568
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -39.434
flat angles C4'-P-C4' energy: -36.082
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -39.174
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -335.058612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.058612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.290197 (E_RNA)
where:
Base-Base interactions energy: -192.808
where: short stacking energy: -114.129
Base-Backbone interact. energy: -1.157
local terms energy: -149.324671
where:
bonds (distance) C4'-P energy: -32.146
bonds (distance) P-C4' energy: -37.773
flat angles C4'-P-C4' energy: -37.753
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -26.362
Dist. restrs. and SS energy: 8.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -313.939951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.939951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.977463 (E_RNA)
where:
Base-Base interactions energy: -179.108
where: short stacking energy: -101.817
Base-Backbone interact. energy: -0.512
local terms energy: -140.357679
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -39.520
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -20.842
Dist. restrs. and SS energy: 6.038 (S_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: 5
Temperature: 1.100000
Total energy: -263.807773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.807773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.793630 (E_RNA)
where:
Base-Base interactions energy: -138.967
where: short stacking energy: -85.890
Base-Backbone interact. energy: -1.521
local terms energy: -131.305319
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -32.705
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -23.123
Dist. restrs. and SS energy: 7.986 (S_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: -276.959094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.959094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.468886 (E_RNA)
where:
Base-Base interactions energy: -161.920
where: short stacking energy: -72.062
Base-Backbone interact. energy: 1.515
local terms energy: -122.063614
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -36.704
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -12.708
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -241.975473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.650010 (E_RNA)
where:
Base-Base interactions energy: -133.947
where: short stacking energy: -81.229
Base-Backbone interact. energy: -1.752
local terms energy: -119.321549
where:
bonds (distance) C4'-P energy: -33.797
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 10.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -251.545952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.545952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.867578 (E_RNA)
where:
Base-Base interactions energy: -146.944
where: short stacking energy: -90.020
Base-Backbone interact. energy: 1.054
local terms energy: -115.977088
where:
bonds (distance) C4'-P energy: -23.650
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -14.857
Dist. restrs. and SS energy: 10.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -219.621548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.989137 (E_RNA)
where:
Base-Base interactions energy: -100.409
where: short stacking energy: -57.922
Base-Backbone interact. energy: -0.974
local terms energy: -124.606460
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -36.028
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -14.799
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -158.423916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.423916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.860422 (E_RNA)
where:
Base-Base interactions energy: -74.999
where: short stacking energy: -45.811
Base-Backbone interact. energy: 0.070
local terms energy: -92.931508
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -25.927
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -0.202
Dist. restrs. and SS energy: 9.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -420.817098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.817098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.001259 (E_RNA)
where:
Base-Base interactions energy: -271.484
where: short stacking energy: -131.336
Base-Backbone interact. energy: 0.264
local terms energy: -155.781229
where:
bonds (distance) C4'-P energy: -33.869
bonds (distance) P-C4' energy: -34.498
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -32.681
Dist. restrs. and SS energy: 6.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -399.236093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.236093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.905065 (E_RNA)
where:
Base-Base interactions energy: -247.507
where: short stacking energy: -124.138
Base-Backbone interact. energy: -1.367
local terms energy: -157.030590
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -37.714
flat angles C4'-P-C4' energy: -37.073
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -28.006
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -350.796665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.796665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.036566 (E_RNA)
where:
Base-Base interactions energy: -212.667
where: short stacking energy: -116.596
Base-Backbone interact. energy: 0.387
local terms energy: -145.755739
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -30.231
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -334.141881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.806831 (E_RNA)
where:
Base-Base interactions energy: -186.662
where: short stacking energy: -110.014
Base-Backbone interact. energy: -0.289
local terms energy: -154.257208
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -28.566
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -302.973045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.973045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.504679 (E_RNA)
where:
Base-Base interactions energy: -165.344
where: short stacking energy: -106.151
Base-Backbone interact. energy: -0.634
local terms energy: -142.526841
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -39.743
flat angles C4'-P-C4' energy: -19.520
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -262.101530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.101530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.865665 (E_RNA)
where:
Base-Base interactions energy: -142.256
where: short stacking energy: -71.135
Base-Backbone interact. energy: 0.345
local terms energy: -127.858314
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -34.603
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -18.071
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -271.652013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.822561 (E_RNA)
where:
Base-Base interactions energy: -153.018
where: short stacking energy: -80.508
Base-Backbone interact. energy: -0.417
local terms energy: -123.387158
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -12.436
Dist. restrs. and SS energy: 5.171 (S_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: 6
Temperature: 1.250000
Total energy: -269.693478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.693478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.566946 (E_RNA)
where:
Base-Base interactions energy: -172.781
where: short stacking energy: -73.530
Base-Backbone interact. energy: -0.603
local terms energy: -102.211819
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -25.605
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -8.843
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -216.569144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.259166 (E_RNA)
where:
Base-Base interactions energy: -131.524
where: short stacking energy: -49.759
Base-Backbone interact. energy: 0.178
local terms energy: -91.912761
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -19.023
tors. eta vs tors. theta energy: 3.896
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -163.303871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.820930 (E_RNA)
where:
Base-Base interactions energy: -64.907
where: short stacking energy: -52.170
Base-Backbone interact. energy: -0.435
local terms energy: -107.478972
where:
bonds (distance) C4'-P energy: -31.848
bonds (distance) P-C4' energy: -25.142
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -8.973
Dist. restrs. and SS energy: 9.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -458.791375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.026123 (E_RNA)
where:
Base-Base interactions energy: -295.421
where: short stacking energy: -136.933
Base-Backbone interact. energy: -0.246
local terms energy: -169.359043
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -38.331
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -44.242
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -393.379511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.379511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.489628 (E_RNA)
where:
Base-Base interactions energy: -242.961
where: short stacking energy: -117.908
Base-Backbone interact. energy: -1.272
local terms energy: -157.256458
where:
bonds (distance) C4'-P energy: -33.547
bonds (distance) P-C4' energy: -39.256
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -29.792
Dist. restrs. and SS energy: 8.110 (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: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -337.009169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.009169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.061082 (E_RNA)
where:
Base-Base interactions energy: -194.883
where: short stacking energy: -116.458
Base-Backbone interact. energy: -0.811
local terms energy: -148.366657
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -34.810
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -27.431
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -343.047246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.049432 (E_RNA)
where:
Base-Base interactions energy: -209.729
where: short stacking energy: -104.352
Base-Backbone interact. energy: -0.855
local terms energy: -137.465407
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -35.608
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -25.654
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -307.100065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.100065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.062096 (E_RNA)
where:
Base-Base interactions energy: -176.136
where: short stacking energy: -114.085
Base-Backbone interact. energy: 0.163
local terms energy: -137.745593
where:
bonds (distance) C4'-P energy: -33.141
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -28.251
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -263.008952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.008952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.386460 (E_RNA)
where:
Base-Base interactions energy: -136.684
where: short stacking energy: -74.307
Base-Backbone interact. energy: -0.370
local terms energy: -134.332268
where:
bonds (distance) C4'-P energy: -32.623
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -19.641
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: 7, replica: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -284.285566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.285566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.151171 (E_RNA)
where:
Base-Base interactions energy: -163.507
where: short stacking energy: -94.229
Base-Backbone interact. energy: 1.432
local terms energy: -125.076074
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -21.312
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -26.301
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -255.275681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.275681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.695726 (E_RNA)
where:
Base-Base interactions energy: -152.335
where: short stacking energy: -73.356
Base-Backbone interact. energy: 2.632
local terms energy: -113.992809
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -21.329
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -14.459
Dist. restrs. and SS energy: 8.420 (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: 7
Temperature: 1.300000
Total energy: -192.163572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.239722 (E_RNA)
where:
Base-Base interactions energy: -103.306
where: short stacking energy: -62.935
Base-Backbone interact. energy: 2.790
local terms energy: -99.723121
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: 0.253
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -178.167663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.961097 (E_RNA)
where:
Base-Base interactions energy: -89.576
where: short stacking energy: -42.713
Base-Backbone interact. energy: -0.638
local terms energy: -96.747133
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -1.196
Dist. restrs. and SS energy: 8.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -465.777060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.777060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.899464 (E_RNA)
where:
Base-Base interactions energy: -295.576
where: short stacking energy: -141.137
Base-Backbone interact. energy: -2.138
local terms energy: -177.185727
where:
bonds (distance) C4'-P energy: -34.334
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -39.897
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -43.020
Dist. restrs. and SS energy: 9.122 (S_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: -429.109278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.109278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.815173 (E_RNA)
where:
Base-Base interactions energy: -289.017
where: short stacking energy: -118.775
Base-Backbone interact. energy: 0.663
local terms energy: -148.461280
where:
bonds (distance) C4'-P energy: -32.466
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -27.118
Dist. restrs. and SS energy: 7.706 (S_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: 8
Temperature: 1.000000
Total energy: -353.478905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.478905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.101436 (E_RNA)
where:
Base-Base interactions energy: -201.373
where: short stacking energy: -111.325
Base-Backbone interact. energy: -0.800
local terms energy: -156.928533
where:
bonds (distance) C4'-P energy: -35.371
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -29.728
Dist. restrs. and SS energy: 5.623 (S_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: 8
Temperature: 1.050000
Total energy: -351.091992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.991675 (E_RNA)
where:
Base-Base interactions energy: -215.457
where: short stacking energy: -124.027
Base-Backbone interact. energy: -0.475
local terms energy: -145.492597
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -33.828
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -277.499241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.499241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.946131 (E_RNA)
where:
Base-Base interactions energy: -157.951
where: short stacking energy: -85.036
Base-Backbone interact. energy: -1.277
local terms energy: -126.718106
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -35.383
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -12.753
Dist. restrs. and SS energy: 8.447 (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: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -305.968323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.968323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.712481 (E_RNA)
where:
Base-Base interactions energy: -165.670
where: short stacking energy: -107.935
Base-Backbone interact. energy: -0.338
local terms energy: -145.705423
where:
bonds (distance) C4'-P energy: -37.422
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -23.412
Dist. restrs. and SS energy: 5.744 (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: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -263.188927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.842047 (E_RNA)
where:
Base-Base interactions energy: -145.752
where: short stacking energy: -59.826
Base-Backbone interact. energy: -0.701
local terms energy: -123.389585
where:
bonds (distance) C4'-P energy: -32.794
bonds (distance) P-C4' energy: -38.715
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -6.198
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -277.266582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.266582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.421512 (E_RNA)
where:
Base-Base interactions energy: -167.861
where: short stacking energy: -76.679
Base-Backbone interact. energy: 1.340
local terms energy: -117.900146
where:
bonds (distance) C4'-P energy: -29.739
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -25.772
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -7.387
Dist. restrs. and SS energy: 7.155 (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: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -228.092639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.092639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.157134 (E_RNA)
where:
Base-Base interactions energy: -127.470
where: short stacking energy: -59.858
Base-Backbone interact. energy: -1.076
local terms energy: -108.611795
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -7.132
tors. eta vs tors. theta energy: -11.546
Dist. restrs. and SS energy: 9.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -197.599112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.599112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.790505 (E_RNA)
where:
Base-Base interactions energy: -106.434
where: short stacking energy: -58.284
Base-Backbone interact. energy: -1.077
local terms energy: -96.279829
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -1.250
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -479.313019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.361626 (E_RNA)
where:
Base-Base interactions energy: -314.331
where: short stacking energy: -148.053
Base-Backbone interact. energy: -0.197
local terms energy: -171.833669
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -34.092
flat angles P-C4'-P energy: -27.567
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 7.049 (S_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: -457.342088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.144494 (E_RNA)
where:
Base-Base interactions energy: -293.473
where: short stacking energy: -134.146
Base-Backbone interact. energy: -1.449
local terms energy: -171.222654
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -36.632
flat angles C4'-P-C4' energy: -38.554
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -37.971
Dist. restrs. and SS energy: 8.802 (S_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: 9
Temperature: 1.000000
Total energy: -384.889055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.889055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.355461 (E_RNA)
where:
Base-Base interactions energy: -229.303
where: short stacking energy: -126.346
Base-Backbone interact. energy: -0.885
local terms energy: -163.167419
where:
bonds (distance) C4'-P energy: -34.344
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -28.991
tors. eta vs tors. theta energy: -38.559
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -330.071439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.071439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.225418 (E_RNA)
where:
Base-Base interactions energy: -198.296
where: short stacking energy: -97.934
Base-Backbone interact. energy: -1.161
local terms energy: -140.323168
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -36.717
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -18.814
Dist. restrs. and SS energy: 9.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -325.497296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.497296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.761275 (E_RNA)
where:
Base-Base interactions energy: -199.260
where: short stacking energy: -105.614
Base-Backbone interact. energy: -0.721
local terms energy: -134.507369
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -28.008
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -270.592541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.592541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.548291 (E_RNA)
where:
Base-Base interactions energy: -152.731
where: short stacking energy: -77.598
Base-Backbone interact. energy: -0.779
local terms energy: -126.740086
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -34.860
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -17.805
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -288.254947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.254947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.037460 (E_RNA)
where:
Base-Base interactions energy: -177.436
where: short stacking energy: -94.695
Base-Backbone interact. energy: -0.594
local terms energy: -118.007597
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -26.919
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -20.169
Dist. restrs. and SS energy: 7.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -302.701187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.701187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.243869 (E_RNA)
where:
Base-Base interactions energy: -183.849
where: short stacking energy: -88.479
Base-Backbone interact. energy: -0.358
local terms energy: -124.037469
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -21.895
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -26.198
Dist. restrs. and SS energy: 5.543 (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: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -273.669794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.664832 (E_RNA)
where:
Base-Base interactions energy: -167.263
where: short stacking energy: -82.678
Base-Backbone interact. energy: -0.859
local terms energy: -113.543476
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -15.044
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: -26.660
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -214.717711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.618721 (E_RNA)
where:
Base-Base interactions energy: -117.909
where: short stacking energy: -66.756
Base-Backbone interact. energy: -1.526
local terms energy: -100.183646
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -18.765
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -8.396
Dist. restrs. and SS energy: 4.901 (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: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -473.918244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.285594 (E_RNA)
where:
Base-Base interactions energy: -318.800
where: short stacking energy: -156.490
Base-Backbone interact. energy: -1.141
local terms energy: -162.343953
where:
bonds (distance) C4'-P energy: -29.915
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -37.197
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -42.075
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -485.128117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.128117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.064977 (E_RNA)
where:
Base-Base interactions energy: -325.575
where: short stacking energy: -144.997
Base-Backbone interact. energy: -0.778
local terms energy: -165.712314
where:
bonds (distance) C4'-P energy: -35.357
bonds (distance) P-C4' energy: -31.515
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -38.898
Dist. restrs. and SS energy: 6.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -389.048563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.048563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.033202 (E_RNA)
where:
Base-Base interactions energy: -251.216
where: short stacking energy: -120.205
Base-Backbone interact. energy: -0.214
local terms energy: -142.603182
where:
bonds (distance) C4'-P energy: -34.276
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -25.839
Dist. restrs. and SS energy: 4.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -344.938598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.899572 (E_RNA)
where:
Base-Base interactions energy: -213.178
where: short stacking energy: -105.411
Base-Backbone interact. energy: -0.565
local terms energy: -138.157144
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -37.123
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -25.940
Dist. restrs. and SS energy: 6.961 (S_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: 10
Temperature: 1.100000
Total energy: -316.822110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.822110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.128945 (E_RNA)
where:
Base-Base interactions energy: -198.326
where: short stacking energy: -105.327
Base-Backbone interact. energy: -0.062
local terms energy: -131.741144
where:
bonds (distance) C4'-P energy: -34.540
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -17.749
Dist. restrs. and SS energy: 13.307 (S_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: 10
Temperature: 1.150000
Total energy: -288.461559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.461559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.100458 (E_RNA)
where:
Base-Base interactions energy: -171.441
where: short stacking energy: -81.416
Base-Backbone interact. energy: 0.472
local terms energy: -126.663861
where:
bonds (distance) C4'-P energy: -35.136
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -12.416
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -352.157815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.157815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.784965 (E_RNA)
where:
Base-Base interactions energy: -233.341
where: short stacking energy: -103.725
Base-Backbone interact. energy: -0.342
local terms energy: -125.101462
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -25.508
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -23.318
Dist. restrs. and SS energy: 6.627 (S_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: 10
Temperature: 1.250000
Total energy: -237.652377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.652377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.506669 (E_RNA)
where:
Base-Base interactions energy: -147.533
where: short stacking energy: -77.971
Base-Backbone interact. energy: -0.704
local terms energy: -99.043239
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -15.878
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -20.638
Dist. restrs. and SS energy: 8.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -267.121006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.341434 (E_RNA)
where:
Base-Base interactions energy: -167.312
where: short stacking energy: -77.832
Base-Backbone interact. energy: 0.558
local terms energy: -108.587167
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -13.684
Dist. restrs. and SS energy: 8.220 (S_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: 10
Temperature: 1.350000
Total energy: -191.995412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.995412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.019187 (E_RNA)
where:
Base-Base interactions energy: -102.731
where: short stacking energy: -41.639
Base-Backbone interact. energy: -0.444
local terms energy: -93.844372
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -1.225
Dist. restrs. and SS energy: 5.024 (S_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: -465.895270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.127491 (E_RNA)
where:
Base-Base interactions energy: -310.699
where: short stacking energy: -143.373
Base-Backbone interact. energy: -0.724
local terms energy: -162.704488
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -38.607
Dist. restrs. and SS energy: 8.232 (S_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: 11
Temperature: 0.950000
Total energy: -491.132693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.132693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.515789 (E_RNA)
where:
Base-Base interactions energy: -330.766
where: short stacking energy: -133.036
Base-Backbone interact. energy: -0.828
local terms energy: -166.921320
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -36.927
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -40.812
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -358.894434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.029663 (E_RNA)
where:
Base-Base interactions energy: -210.249
where: short stacking energy: -109.275
Base-Backbone interact. energy: 0.500
local terms energy: -155.280279
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -36.494
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -29.581
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -333.097469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.097469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.011518 (E_RNA)
where:
Base-Base interactions energy: -202.975
where: short stacking energy: -89.390
Base-Backbone interact. energy: -0.293
local terms energy: -137.973173
where:
bonds (distance) C4'-P energy: -32.064
bonds (distance) P-C4' energy: -37.750
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -325.033472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.033472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.650180 (E_RNA)
where:
Base-Base interactions energy: -196.151
where: short stacking energy: -104.411
Base-Backbone interact. energy: -0.333
local terms energy: -134.165623
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -391.483226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.483226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.031720 (E_RNA)
where:
Base-Base interactions energy: -276.047
where: short stacking energy: -119.251
Base-Backbone interact. energy: -0.548
local terms energy: -122.437339
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -25.636
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -28.300
Dist. restrs. and SS energy: 7.548 (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: 3
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -240.962464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.962464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.500750 (E_RNA)
where:
Base-Base interactions energy: -137.917
where: short stacking energy: -69.322
Base-Backbone interact. energy: 0.090
local terms energy: -114.674458
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -6.384
Dist. restrs. and SS energy: 11.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -283.437717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.437717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.178566 (E_RNA)
where:
Base-Base interactions energy: -179.325
where: short stacking energy: -71.366
Base-Backbone interact. energy: 5.058
local terms energy: -117.912030
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -33.900
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -14.642
Dist. restrs. and SS energy: 8.741 (S_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: -219.169765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.169765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.869109 (E_RNA)
where:
Base-Base interactions energy: -125.575
where: short stacking energy: -70.958
Base-Backbone interact. energy: -0.621
local terms energy: -101.446879
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -21.981
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -12.968
Dist. restrs. and SS energy: 6.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -204.214178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.214178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.532571 (E_RNA)
where:
Base-Base interactions energy: -112.356
where: short stacking energy: -68.052
Base-Backbone interact. energy: -0.293
local terms energy: -99.764477
where:
bonds (distance) C4'-P energy: -16.489
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -11.692
Dist. restrs. and SS energy: 7.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -487.057893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.057893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.689857 (E_RNA)
where:
Base-Base interactions energy: -322.568
where: short stacking energy: -148.035
Base-Backbone interact. energy: -0.321
local terms energy: -171.800762
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -38.815
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -28.255
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -447.403443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.403443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.895609 (E_RNA)
where:
Base-Base interactions energy: -304.781
where: short stacking energy: -131.252
Base-Backbone interact. energy: -0.920
local terms energy: -148.194406
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -37.238
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -360.398671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.398671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.609006 (E_RNA)
where:
Base-Base interactions energy: -215.871
where: short stacking energy: -122.920
Base-Backbone interact. energy: -0.248
local terms energy: -153.490392
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -37.515
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -31.808
Dist. restrs. and SS energy: 9.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -383.300754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.433181 (E_RNA)
where:
Base-Base interactions energy: -247.706
where: short stacking energy: -118.255
Base-Backbone interact. energy: 1.125
local terms energy: -142.852291
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -35.894
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -378.259067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.259067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.905043 (E_RNA)
where:
Base-Base interactions energy: -231.425
where: short stacking energy: -106.401
Base-Backbone interact. energy: -0.144
local terms energy: -153.335561
where:
bonds (distance) C4'-P energy: -36.515
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -31.204
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -303.321007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.321007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.822175 (E_RNA)
where:
Base-Base interactions energy: -178.620
where: short stacking energy: -91.644
Base-Backbone interact. energy: -0.597
local terms energy: -133.604813
where:
bonds (distance) C4'-P energy: -34.846
bonds (distance) P-C4' energy: -41.290
flat angles C4'-P-C4' energy: -16.576
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -23.685
Dist. restrs. and SS energy: 9.501 (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: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -243.511489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.882368 (E_RNA)
where:
Base-Base interactions energy: -136.335
where: short stacking energy: -78.752
Base-Backbone interact. energy: 0.956
local terms energy: -115.503449
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -273.919566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.796430 (E_RNA)
where:
Base-Base interactions energy: -153.783
where: short stacking energy: -74.570
Base-Backbone interact. energy: -0.841
local terms energy: -126.581223
where:
bonds (distance) C4'-P energy: -35.085
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -249.346494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.693636 (E_RNA)
where:
Base-Base interactions energy: -151.899
where: short stacking energy: -89.765
Base-Backbone interact. energy: -1.329
local terms energy: -103.465643
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -9.145
Dist. restrs. and SS energy: 7.347 (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: 9
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -200.248777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.248777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.544163 (E_RNA)
where:
Base-Base interactions energy: -97.923
where: short stacking energy: -52.247
Base-Backbone interact. energy: 3.275
local terms energy: -114.500403
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -10.823
Dist. restrs. and SS energy: 8.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -517.219455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.219455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.009165 (E_RNA)
where:
Base-Base interactions energy: -357.317
where: short stacking energy: -149.521
Base-Backbone interact. energy: -0.842
local terms energy: -168.849904
where:
bonds (distance) C4'-P energy: -38.332
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -43.922
Dist. restrs. and SS energy: 9.790 (S_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: 13
Temperature: 0.950000
Total energy: -479.618945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.153198 (E_RNA)
where:
Base-Base interactions energy: -322.151
where: short stacking energy: -143.635
Base-Backbone interact. energy: -1.340
local terms energy: -162.661616
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -41.133
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -377.759645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.759645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.269009 (E_RNA)
where:
Base-Base interactions energy: -236.914
where: short stacking energy: -120.653
Base-Backbone interact. energy: -0.748
local terms energy: -148.606762
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -39.928
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -28.420
Dist. restrs. and SS energy: 8.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -404.176100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.176100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.938522 (E_RNA)
where:
Base-Base interactions energy: -251.419
where: short stacking energy: -116.727
Base-Backbone interact. energy: 0.096
local terms energy: -157.614724
where:
bonds (distance) C4'-P energy: -36.918
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -32.134
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -367.719164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.719164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.793711 (E_RNA)
where:
Base-Base interactions energy: -220.330
where: short stacking energy: -114.428
Base-Backbone interact. energy: -0.385
local terms energy: -153.078512
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -36.681
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -28.912
Dist. restrs. and SS energy: 6.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -301.068312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.068312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.151846 (E_RNA)
where:
Base-Base interactions energy: -186.919
where: short stacking energy: -99.252
Base-Backbone interact. energy: -0.296
local terms energy: -123.936557
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -26.387
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -26.899
Dist. restrs. and SS energy: 10.084 (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: 10
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -254.909867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.909867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.407281 (E_RNA)
where:
Base-Base interactions energy: -155.379
where: short stacking energy: -64.470
Base-Backbone interact. energy: -2.855
local terms energy: -107.173135
where:
bonds (distance) C4'-P energy: -31.925
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -22.912
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -2.156
Dist. restrs. and SS energy: 10.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -327.064628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.064628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.313895 (E_RNA)
where:
Base-Base interactions energy: -222.485
where: short stacking energy: -95.186
Base-Backbone interact. energy: -0.686
local terms energy: -110.044233
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -12.368
tors. eta vs tors. theta energy: -20.850
Dist. restrs. and SS energy: 5.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -235.001571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.001571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.946917 (E_RNA)
where:
Base-Base interactions energy: -129.797
where: short stacking energy: -79.928
Base-Backbone interact. energy: -0.924
local terms energy: -113.225445
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -22.072
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -8.368
Dist. restrs. and SS energy: 8.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -199.932989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.932989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.153634 (E_RNA)
where:
Base-Base interactions energy: -110.835
where: short stacking energy: -49.862
Base-Backbone interact. energy: -0.539
local terms energy: -93.779571
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -25.974
flat angles P-C4'-P energy: -9.726
tors. eta vs tors. theta energy: -2.777
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -512.909510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.909510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.969048 (E_RNA)
where:
Base-Base interactions energy: -349.923
where: short stacking energy: -157.364
Base-Backbone interact. energy: -1.073
local terms energy: -168.973106
where:
bonds (distance) C4'-P energy: -32.012
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 7.060 (S_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: -501.971526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.971526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.909515 (E_RNA)
where:
Base-Base interactions energy: -342.789
where: short stacking energy: -138.750
Base-Backbone interact. energy: -0.721
local terms energy: -165.399555
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -39.838
Dist. restrs. and SS energy: 6.938 (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: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -414.734122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.392842 (E_RNA)
where:
Base-Base interactions energy: -264.658
where: short stacking energy: -116.553
Base-Backbone interact. energy: 2.616
local terms energy: -157.350636
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -40.641
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 4.659 (S_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: 14
Temperature: 1.050000
Total energy: -374.629198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.717354 (E_RNA)
where:
Base-Base interactions energy: -241.462
where: short stacking energy: -131.452
Base-Backbone interact. energy: 0.987
local terms energy: -141.241609
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -37.582
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -32.556
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -386.542668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.542668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.823154 (E_RNA)
where:
Base-Base interactions energy: -265.043
where: short stacking energy: -125.944
Base-Backbone interact. energy: -1.575
local terms energy: -128.204894
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -21.153
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -32.610
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: 6, replica: 5
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -284.054608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.054608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.752813 (E_RNA)
where:
Base-Base interactions energy: -183.096
where: short stacking energy: -85.501
Base-Backbone interact. energy: -2.221
local terms energy: -104.436415
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -21.972
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -13.325
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -339.840973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.840973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.048438 (E_RNA)
where:
Base-Base interactions energy: -209.105
where: short stacking energy: -87.611
Base-Backbone interact. energy: -1.827
local terms energy: -136.116331
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -28.501
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -26.361
Dist. restrs. and SS energy: 7.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -281.541241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.541241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.497513 (E_RNA)
where:
Base-Base interactions energy: -170.127
where: short stacking energy: -88.709
Base-Backbone interact. energy: -1.355
local terms energy: -122.015846
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -17.614
Dist. restrs. and SS energy: 11.956 (S_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: -204.616162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.660752 (E_RNA)
where:
Base-Base interactions energy: -102.948
where: short stacking energy: -65.154
Base-Backbone interact. energy: 0.632
local terms energy: -110.345527
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -10.138
Dist. restrs. and SS energy: 8.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -216.955165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.783792 (E_RNA)
where:
Base-Base interactions energy: -116.295
where: short stacking energy: -57.372
Base-Backbone interact. energy: 0.492
local terms energy: -105.981393
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -7.019
tors. eta vs tors. theta energy: -9.379
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -515.073867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.829366 (E_RNA)
where:
Base-Base interactions energy: -355.868
where: short stacking energy: -156.430
Base-Backbone interact. energy: 0.270
local terms energy: -166.231078
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -40.049
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -41.613
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -498.626321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.626321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.918979 (E_RNA)
where:
Base-Base interactions energy: -339.189
where: short stacking energy: -135.046
Base-Backbone interact. energy: -0.474
local terms energy: -166.255313
where:
bonds (distance) C4'-P energy: -32.659
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -42.703
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -393.104020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.104020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.965892 (E_RNA)
where:
Base-Base interactions energy: -249.516
where: short stacking energy: -116.696
Base-Backbone interact. energy: -1.215
local terms energy: -149.054584
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -34.664
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -28.143
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -407.229546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.750735 (E_RNA)
where:
Base-Base interactions energy: -251.551
where: short stacking energy: -112.387
Base-Backbone interact. energy: -0.976
local terms energy: -161.223137
where:
bonds (distance) C4'-P energy: -35.766
bonds (distance) P-C4' energy: -36.836
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -341.351667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.351667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.719901 (E_RNA)
where:
Base-Base interactions energy: -215.038
where: short stacking energy: -97.499
Base-Backbone interact. energy: -0.316
local terms energy: -132.365414
where:
bonds (distance) C4'-P energy: -31.545
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -23.785
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -368.059568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.059568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.675955 (E_RNA)
where:
Base-Base interactions energy: -235.999
where: short stacking energy: -96.527
Base-Backbone interact. energy: -1.776
local terms energy: -137.579042
where:
bonds (distance) C4'-P energy: -35.153
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -18.089
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -305.116331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.116331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.682609 (E_RNA)
where:
Base-Base interactions energy: -185.183
where: short stacking energy: -93.223
Base-Backbone interact. energy: -0.770
local terms energy: -124.730092
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -16.109
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: 8, replica: 9
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -274.565967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.565967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.307635 (E_RNA)
where:
Base-Base interactions energy: -153.495
where: short stacking energy: -68.671
Base-Backbone interact. energy: -1.651
local terms energy: -124.161566
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -10.709
Dist. restrs. and SS energy: 4.742 (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: 10
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -219.624680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.624680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.646774 (E_RNA)
where:
Base-Base interactions energy: -130.168
where: short stacking energy: -71.729
Base-Backbone interact. energy: -0.328
local terms energy: -96.151256
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -20.394
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -8.695
Dist. restrs. and SS energy: 7.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -210.738530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.738530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.210875 (E_RNA)
where:
Base-Base interactions energy: -98.621
where: short stacking energy: -47.262
Base-Backbone interact. energy: -0.255
local terms energy: -120.334545
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -38.183
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -10.874
Dist. restrs. and SS energy: 8.472 (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: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -501.614519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.614519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.463120 (E_RNA)
where:
Base-Base interactions energy: -351.062
where: short stacking energy: -161.410
Base-Backbone interact. energy: -0.353
local terms energy: -158.047196
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -33.734
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -42.800
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -487.907076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.907076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.335109 (E_RNA)
where:
Base-Base interactions energy: -332.112
where: short stacking energy: -134.063
Base-Backbone interact. energy: -1.459
local terms energy: -160.764682
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -40.375
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -37.285
Dist. restrs. and SS energy: 6.428 (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: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -462.857532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.857532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.761086 (E_RNA)
where:
Base-Base interactions energy: -296.905
where: short stacking energy: -146.221
Base-Backbone interact. energy: -0.577
local terms energy: -173.278760
where:
bonds (distance) C4'-P energy: -35.367
bonds (distance) P-C4' energy: -39.991
flat angles C4'-P-C4' energy: -36.739
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 7.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -369.404548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.091748 (E_RNA)
where:
Base-Base interactions energy: -230.873
where: short stacking energy: -111.501
Base-Backbone interact. energy: -1.561
local terms energy: -143.657810
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -29.026
Dist. restrs. and SS energy: 6.687 (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: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -401.639896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.639896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.092710 (E_RNA)
where:
Base-Base interactions energy: -272.298
where: short stacking energy: -114.552
Base-Backbone interact. energy: 0.574
local terms energy: -136.368347
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -30.366
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -27.226
Dist. restrs. and SS energy: 6.453 (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: 16
Temperature: 1.150000
Total energy: -349.615894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.615894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.491754 (E_RNA)
where:
Base-Base interactions energy: -212.022
where: short stacking energy: -94.290
Base-Backbone interact. energy: -0.928
local terms energy: -144.542627
where:
bonds (distance) C4'-P energy: -35.172
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -22.513
Dist. restrs. and SS energy: 7.876 (S_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: -294.490082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.490082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.707101 (E_RNA)
where:
Base-Base interactions energy: -181.346
where: short stacking energy: -94.720
Base-Backbone interact. energy: 0.095
local terms energy: -119.456365
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -20.374
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -311.345977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.345977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.132847 (E_RNA)
where:
Base-Base interactions energy: -184.524
where: short stacking energy: -93.475
Base-Backbone interact. energy: 1.694
local terms energy: -134.302280
where:
bonds (distance) C4'-P energy: -28.954
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -23.747
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -221.921905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.921905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.687843 (E_RNA)
where:
Base-Base interactions energy: -116.428
where: short stacking energy: -70.663
Base-Backbone interact. energy: 0.299
local terms energy: -108.558646
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -8.933
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: 10, replica: 10
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -174.829916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.829916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.558758 (E_RNA)
where:
Base-Base interactions energy: -82.187
where: short stacking energy: -29.742
Base-Backbone interact. energy: -2.554
local terms energy: -106.817829
where:
bonds (distance) C4'-P energy: -32.265
bonds (distance) P-C4' energy: -40.110
flat angles C4'-P-C4' energy: -20.241
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: 9.172
Dist. restrs. and SS energy: 16.729 (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: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -509.310291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.310291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.715808 (E_RNA)
where:
Base-Base interactions energy: -358.463
where: short stacking energy: -149.044
Base-Backbone interact. energy: -0.673
local terms energy: -157.580276
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -42.560
Dist. restrs. and SS energy: 7.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -489.325436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.023451 (E_RNA)
where:
Base-Base interactions energy: -327.197
where: short stacking energy: -126.468
Base-Backbone interact. energy: -1.106
local terms energy: -167.720788
where:
bonds (distance) C4'-P energy: -34.565
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -36.369
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -42.061
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -456.386203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.386203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.999155 (E_RNA)
where:
Base-Base interactions energy: -305.548
where: short stacking energy: -147.174
Base-Backbone interact. energy: -0.194
local terms energy: -157.257398
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -34.824
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -36.984
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -474.123327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.123327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.097977 (E_RNA)
where:
Base-Base interactions energy: -320.720
where: short stacking energy: -135.889
Base-Backbone interact. energy: -0.393
local terms energy: -158.985719
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -39.815
flat angles C4'-P-C4' energy: -38.932
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -31.560
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -369.419825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.895118 (E_RNA)
where:
Base-Base interactions energy: -232.270
where: short stacking energy: -113.915
Base-Backbone interact. energy: -0.882
local terms energy: -140.743284
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -26.665
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -381.617204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.395047 (E_RNA)
where:
Base-Base interactions energy: -247.359
where: short stacking energy: -104.446
Base-Backbone interact. energy: -0.177
local terms energy: -139.858929
where:
bonds (distance) C4'-P energy: -31.540
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -20.303
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -288.634388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.925551 (E_RNA)
where:
Base-Base interactions energy: -167.596
where: short stacking energy: -75.606
Base-Backbone interact. energy: -1.877
local terms energy: -126.452989
where:
bonds (distance) C4'-P energy: -25.665
bonds (distance) P-C4' energy: -37.647
flat angles C4'-P-C4' energy: -23.638
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -20.047
Dist. restrs. and SS energy: 7.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -330.263359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.263359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.358933 (E_RNA)
where:
Base-Base interactions energy: -203.369
where: short stacking energy: -106.328
Base-Backbone interact. energy: 4.053
local terms energy: -138.043501
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -29.929
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -245.423605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.423605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.948225 (E_RNA)
where:
Base-Base interactions energy: -140.550
where: short stacking energy: -73.109
Base-Backbone interact. energy: -1.242
local terms energy: -113.155785
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -22.471
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -14.769
Dist. restrs. and SS energy: 9.525 (S_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: 17
Temperature: 1.350000
Total energy: -190.051569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.051569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.450626 (E_RNA)
where:
Base-Base interactions energy: -93.662
where: short stacking energy: -52.578
Base-Backbone interact. energy: -0.877
local terms energy: -102.911650
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -23.017
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -6.017
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -502.885542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.885542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.084067 (E_RNA)
where:
Base-Base interactions energy: -343.894
where: short stacking energy: -149.016
Base-Backbone interact. energy: 0.706
local terms energy: -167.896563
where:
bonds (distance) C4'-P energy: -31.188
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -40.636
Dist. restrs. and SS energy: 8.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -505.879047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.790580 (E_RNA)
where:
Base-Base interactions energy: -344.309
where: short stacking energy: -144.425
Base-Backbone interact. energy: 0.108
local terms energy: -168.589616
where:
bonds (distance) C4'-P energy: -33.768
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -444.489992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.489992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.776674 (E_RNA)
where:
Base-Base interactions energy: -303.955
where: short stacking energy: -133.276
Base-Backbone interact. energy: -0.331
local terms energy: -147.490969
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -33.712
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -437.331496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.331496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.045542 (E_RNA)
where:
Base-Base interactions energy: -287.665
where: short stacking energy: -124.753
Base-Backbone interact. energy: -0.659
local terms energy: -156.721397
where:
bonds (distance) C4'-P energy: -31.531
bonds (distance) P-C4' energy: -37.043
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -27.359
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -394.859701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.859701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.454251 (E_RNA)
where:
Base-Base interactions energy: -264.919
where: short stacking energy: -102.705
Base-Backbone interact. energy: -1.065
local terms energy: -132.470300
where:
bonds (distance) C4'-P energy: -33.033
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -21.494
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: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -360.124177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.301296 (E_RNA)
where:
Base-Base interactions energy: -237.154
where: short stacking energy: -106.605
Base-Backbone interact. energy: -1.554
local terms energy: -127.593593
where:
bonds (distance) C4'-P energy: -19.838
bonds (distance) P-C4' energy: -34.202
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: 6.177 (S_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: 18
Temperature: 1.200000
Total energy: -291.091912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.566097 (E_RNA)
where:
Base-Base interactions energy: -183.186
where: short stacking energy: -86.903
Base-Backbone interact. energy: -1.316
local terms energy: -113.063597
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -26.985
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -16.786
Dist. restrs. and SS energy: 6.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -281.214203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.214203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.137020 (E_RNA)
where:
Base-Base interactions energy: -179.460
where: short stacking energy: -88.515
Base-Backbone interact. energy: -0.248
local terms energy: -107.428491
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -22.335
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -276.288685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.203818 (E_RNA)
where:
Base-Base interactions energy: -165.904
where: short stacking energy: -74.423
Base-Backbone interact. energy: -0.618
local terms energy: -120.682119
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -21.307
Dist. restrs. and SS energy: 10.915 (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: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -142.828771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.828771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.910971 (E_RNA)
where:
Base-Base interactions energy: -77.455
where: short stacking energy: -48.062
Base-Backbone interact. energy: -0.962
local terms energy: -82.493889
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -20.097
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: 3.676
Dist. restrs. and SS energy: 18.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -503.914591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.843022 (E_RNA)
where:
Base-Base interactions energy: -352.247
where: short stacking energy: -157.800
Base-Backbone interact. energy: -1.206
local terms energy: -157.389300
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -37.042
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -40.700
Dist. restrs. and SS energy: 6.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -454.476071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.476071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.953287 (E_RNA)
where:
Base-Base interactions energy: -304.097
where: short stacking energy: -141.194
Base-Backbone interact. energy: 0.295
local terms energy: -157.150997
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -35.228
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -35.824
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -480.615704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.615704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.480843 (E_RNA)
where:
Base-Base interactions energy: -329.923
where: short stacking energy: -138.169
Base-Backbone interact. energy: -0.740
local terms energy: -156.817915
where:
bonds (distance) C4'-P energy: -31.465
bonds (distance) P-C4' energy: -33.297
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -419.938765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.938765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.862735 (E_RNA)
where:
Base-Base interactions energy: -266.312
where: short stacking energy: -112.274
Base-Backbone interact. energy: -1.362
local terms energy: -156.188993
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -36.937
Dist. restrs. and SS energy: 3.924 (S_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: 19
Temperature: 1.100000
Total energy: -410.001017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.751556 (E_RNA)
where:
Base-Base interactions energy: -269.284
where: short stacking energy: -119.301
Base-Backbone interact. energy: 0.208
local terms energy: -147.691999
where:
bonds (distance) C4'-P energy: -35.070
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -28.995
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -379.437119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.437119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.882070 (E_RNA)
where:
Base-Base interactions energy: -231.652
where: short stacking energy: -119.167
Base-Backbone interact. energy: 0.378
local terms energy: -155.607495
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -40.187
flat angles C4'-P-C4' energy: -22.314
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -34.272
Dist. restrs. and SS energy: 7.445 (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: 5
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -292.852434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.852434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.216173 (E_RNA)
where:
Base-Base interactions energy: -167.857
where: short stacking energy: -76.343
Base-Backbone interact. energy: 0.549
local terms energy: -130.908442
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -34.858
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -17.033
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -271.839165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.839165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.122958 (E_RNA)
where:
Base-Base interactions energy: -156.547
where: short stacking energy: -68.656
Base-Backbone interact. energy: -0.551
local terms energy: -121.025725
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -7.435
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -289.717578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.275072 (E_RNA)
where:
Base-Base interactions energy: -190.111
where: short stacking energy: -81.987
Base-Backbone interact. energy: 1.295
local terms energy: -108.459046
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: 7.557 (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: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -173.946324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.946324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.542135 (E_RNA)
where:
Base-Base interactions energy: -88.886
where: short stacking energy: -40.484
Base-Backbone interact. energy: 0.004
local terms energy: -94.659539
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -13.063
tors. eta vs tors. theta energy: -2.358
Dist. restrs. and SS energy: 9.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -517.400749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.400749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.140578 (E_RNA)
where:
Base-Base interactions energy: -366.474
where: short stacking energy: -165.517
Base-Backbone interact. energy: -1.173
local terms energy: -157.607249
where:
bonds (distance) C4'-P energy: -33.474
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -34.253
flat angles P-C4'-P energy: -14.470
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 7.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -447.594502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.594502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.027532 (E_RNA)
where:
Base-Base interactions energy: -298.024
where: short stacking energy: -140.131
Base-Backbone interact. energy: 0.601
local terms energy: -156.604288
where:
bonds (distance) C4'-P energy: -33.417
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -39.845
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -32.731
Dist. restrs. and SS energy: 6.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -483.385611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.385611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.569908 (E_RNA)
where:
Base-Base interactions energy: -315.876
where: short stacking energy: -131.690
Base-Backbone interact. energy: -0.622
local terms energy: -173.072250
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -40.274
Dist. restrs. and SS energy: 6.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -441.778013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.778013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.790480 (E_RNA)
where:
Base-Base interactions energy: -284.431
where: short stacking energy: -137.291
Base-Backbone interact. energy: -1.194
local terms energy: -160.165250
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -38.663
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -366.063984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.063984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.867284 (E_RNA)
where:
Base-Base interactions energy: -232.598
where: short stacking energy: -105.718
Base-Backbone interact. energy: -0.307
local terms energy: -139.961981
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -31.051
Dist. restrs. and SS energy: 6.803 (S_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: 20
Temperature: 1.150000
Total energy: -354.672503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.672503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.614243 (E_RNA)
where:
Base-Base interactions energy: -224.001
where: short stacking energy: -91.371
Base-Backbone interact. energy: 0.925
local terms energy: -138.538294
where:
bonds (distance) C4'-P energy: -35.381
bonds (distance) P-C4' energy: -34.340
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -23.781
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -306.088112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.798869 (E_RNA)
where:
Base-Base interactions energy: -186.795
where: short stacking energy: -93.059
Base-Backbone interact. energy: -0.866
local terms energy: -125.137783
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -13.566
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -270.897433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.897433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.070754 (E_RNA)
where:
Base-Base interactions energy: -155.548
where: short stacking energy: -78.438
Base-Backbone interact. energy: -0.562
local terms energy: -121.960440
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -13.300
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)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -154.924986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.924986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.149243 (E_RNA)
where:
Base-Base interactions energy: -58.306
where: short stacking energy: -37.321
Base-Backbone interact. energy: -0.738
local terms energy: -105.105451
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -3.354
Dist. restrs. and SS energy: 9.224 (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: 20
Temperature: 1.350000
Total energy: -257.378065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.378065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.327399 (E_RNA)
where:
Base-Base interactions energy: -158.050
where: short stacking energy: -86.965
Base-Backbone interact. energy: -0.180
local terms energy: -105.097398
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -37.924
flat angles C4'-P-C4' energy: -22.783
flat angles P-C4'-P energy: -9.250
tors. eta vs tors. theta energy: -11.505
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -505.222300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.222300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.392540 (E_RNA)
where:
Base-Base interactions energy: -349.601
where: short stacking energy: -146.566
Base-Backbone interact. energy: -1.991
local terms energy: -161.882718
where:
bonds (distance) C4'-P energy: -36.188
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -38.117
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -489.767794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.767794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.348413 (E_RNA)
where:
Base-Base interactions energy: -327.366
where: short stacking energy: -128.774
Base-Backbone interact. energy: -0.717
local terms energy: -169.265653
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -39.760
flat angles C4'-P-C4' energy: -39.885
flat angles P-C4'-P energy: -17.939
tors. eta vs tors. theta energy: -40.330
Dist. restrs. and SS energy: 7.581 (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: 6
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -453.147866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.498066 (E_RNA)
where:
Base-Base interactions energy: -307.391
where: short stacking energy: -137.871
Base-Backbone interact. energy: -1.219
local terms energy: -149.887538
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -34.850
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -433.461635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.446752 (E_RNA)
where:
Base-Base interactions energy: -282.830
where: short stacking energy: -130.081
Base-Backbone interact. energy: 0.730
local terms energy: -155.346768
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -39.115
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -36.322
Dist. restrs. and SS energy: 3.985 (S_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: -389.086293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.086293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.922657 (E_RNA)
where:
Base-Base interactions energy: -256.148
where: short stacking energy: -122.798
Base-Backbone interact. energy: -0.572
local terms energy: -139.202197
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -30.294
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -391.748149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.748149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.141427 (E_RNA)
where:
Base-Base interactions energy: -246.604
where: short stacking energy: -104.959
Base-Backbone interact. energy: -1.621
local terms energy: -148.916657
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -24.960
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -330.364876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.364876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.898815 (E_RNA)
where:
Base-Base interactions energy: -198.779
where: short stacking energy: -99.441
Base-Backbone interact. energy: -1.211
local terms energy: -136.908834
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -34.920
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -22.466
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -260.726994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.726994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.840834 (E_RNA)
where:
Base-Base interactions energy: -145.127
where: short stacking energy: -60.732
Base-Backbone interact. energy: -1.085
local terms energy: -119.628800
where:
bonds (distance) C4'-P energy: -33.243
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -14.443
Dist. restrs. and SS energy: 5.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -199.396442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.396442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.814653 (E_RNA)
where:
Base-Base interactions energy: -108.599
where: short stacking energy: -50.002
Base-Backbone interact. energy: 0.660
local terms energy: -97.874977
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -12.201
tors. eta vs tors. theta energy: -1.621
Dist. restrs. and SS energy: 6.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -248.694566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.135288 (E_RNA)
where:
Base-Base interactions energy: -160.647
where: short stacking energy: -71.450
Base-Backbone interact. energy: -0.305
local terms energy: -94.182343
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -12.532
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -516.130796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.137614 (E_RNA)
where:
Base-Base interactions energy: -346.768
where: short stacking energy: -148.236
Base-Backbone interact. energy: 0.009
local terms energy: -176.378384
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -39.415
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -28.918
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 7.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -477.103615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.103615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.452403 (E_RNA)
where:
Base-Base interactions energy: -330.642
where: short stacking energy: -137.585
Base-Backbone interact. energy: 1.352
local terms energy: -156.161702
where:
bonds (distance) C4'-P energy: -31.204
bonds (distance) P-C4' energy: -35.368
flat angles C4'-P-C4' energy: -39.133
flat angles P-C4'-P energy: -18.570
tors. eta vs tors. theta energy: -31.888
Dist. restrs. and SS energy: 8.349 (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: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -470.928095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.928095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.292575 (E_RNA)
where:
Base-Base interactions energy: -313.932
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.194
local terms energy: -164.166588
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -29.535
tors. eta vs tors. theta energy: -37.085
Dist. restrs. and SS energy: 7.364 (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: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -438.644442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.644442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.377286 (E_RNA)
where:
Base-Base interactions energy: -276.798
where: short stacking energy: -125.035
Base-Backbone interact. energy: -0.609
local terms energy: -164.970024
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -37.527
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -33.905
Dist. restrs. and SS energy: 3.733 (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: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -382.684492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.314389 (E_RNA)
where:
Base-Base interactions energy: -252.118
where: short stacking energy: -113.677
Base-Backbone interact. energy: -0.448
local terms energy: -135.747672
where:
bonds (distance) C4'-P energy: -29.536
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -16.358
tors. eta vs tors. theta energy: -28.317
Dist. restrs. and SS energy: 5.630 (S_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: 22
Temperature: 1.150000
Total energy: -392.632662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.632662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.598379 (E_RNA)
where:
Base-Base interactions energy: -269.308
where: short stacking energy: -115.968
Base-Backbone interact. energy: 0.151
local terms energy: -130.440973
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -30.137
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -318.873708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.873708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.327544 (E_RNA)
where:
Base-Base interactions energy: -197.140
where: short stacking energy: -93.442
Base-Backbone interact. energy: -0.571
local terms energy: -126.617160
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -14.144
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -288.335015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.335015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.429422 (E_RNA)
where:
Base-Base interactions energy: -154.059
where: short stacking energy: -88.882
Base-Backbone interact. energy: -2.613
local terms energy: -137.757186
where:
bonds (distance) C4'-P energy: -32.946
bonds (distance) P-C4' energy: -34.543
flat angles C4'-P-C4' energy: -27.411
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -24.203
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -235.090535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.556832 (E_RNA)
where:
Base-Base interactions energy: -139.378
where: short stacking energy: -87.553
Base-Backbone interact. energy: -0.418
local terms energy: -105.164948
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -6.495
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -150.003145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.003145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.078548 (E_RNA)
where:
Base-Base interactions energy: -58.522
where: short stacking energy: -33.297
Base-Backbone interact. energy: -1.788
local terms energy: -97.768188
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: 1.610
Dist. restrs. and SS energy: 8.075 (S_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: -514.133863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.705941 (E_RNA)
where:
Base-Base interactions energy: -352.816
where: short stacking energy: -153.229
Base-Backbone interact. energy: -0.487
local terms energy: -168.403034
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -35.253
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 7.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -488.755851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.639362 (E_RNA)
where:
Base-Base interactions energy: -320.413
where: short stacking energy: -151.534
Base-Backbone interact. energy: -0.196
local terms energy: -175.029794
where:
bonds (distance) C4'-P energy: -38.594
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -36.623
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -41.308
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -482.477438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.503346 (E_RNA)
where:
Base-Base interactions energy: -323.596
where: short stacking energy: -139.432
Base-Backbone interact. energy: -1.111
local terms energy: -167.331054
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -41.434
flat angles P-C4'-P energy: -32.493
tors. eta vs tors. theta energy: -33.877
Dist. restrs. and SS energy: 9.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -403.721303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.685545 (E_RNA)
where:
Base-Base interactions energy: -261.690
where: short stacking energy: -103.861
Base-Backbone interact. energy: -1.798
local terms energy: -145.197066
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -31.988
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -407.751832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.751832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.055914 (E_RNA)
where:
Base-Base interactions energy: -286.018
where: short stacking energy: -122.736
Base-Backbone interact. energy: 1.305
local terms energy: -133.342711
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -31.171
Dist. restrs. and SS energy: 10.304 (S_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: 23
Temperature: 1.150000
Total energy: -351.500270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.846615 (E_RNA)
where:
Base-Base interactions energy: -215.196
where: short stacking energy: -128.938
Base-Backbone interact. energy: -0.087
local terms energy: -141.563953
where:
bonds (distance) C4'-P energy: -20.982
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -35.711
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -35.035
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -385.586526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.586526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.493262 (E_RNA)
where:
Base-Base interactions energy: -276.282
where: short stacking energy: -107.718
Base-Backbone interact. energy: -0.690
local terms energy: -115.521292
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -21.511
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -21.880
Dist. restrs. and SS energy: 6.907 (S_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: -313.778223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.778223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.541836 (E_RNA)
where:
Base-Base interactions energy: -195.827
where: short stacking energy: -102.211
Base-Backbone interact. energy: -0.604
local terms energy: -125.110606
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -24.566
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -20.486
Dist. restrs. and SS energy: 7.764 (S_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: -230.213443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.213443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.895329 (E_RNA)
where:
Base-Base interactions energy: -127.477
where: short stacking energy: -65.127
Base-Backbone interact. energy: -0.279
local terms energy: -107.139725
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -11.361
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -159.708453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.708453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.686899 (E_RNA)
where:
Base-Base interactions energy: -75.987
where: short stacking energy: -45.891
Base-Backbone interact. energy: -0.304
local terms energy: -93.395533
where:
bonds (distance) C4'-P energy: -32.203
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -5.274
tors. eta vs tors. theta energy: -1.659
Dist. restrs. and SS energy: 9.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -507.224770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.593275 (E_RNA)
where:
Base-Base interactions energy: -339.261
where: short stacking energy: -139.189
Base-Backbone interact. energy: -0.426
local terms energy: -173.906128
where:
bonds (distance) C4'-P energy: -36.181
bonds (distance) P-C4' energy: -32.800
flat angles C4'-P-C4' energy: -35.701
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -42.418
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -461.166594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.993800 (E_RNA)
where:
Base-Base interactions energy: -309.554
where: short stacking energy: -145.541
Base-Backbone interact. energy: 1.833
local terms energy: -160.272749
where:
bonds (distance) C4'-P energy: -34.056
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -30.787
Dist. restrs. and SS energy: 6.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -482.549167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.549167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.183182 (E_RNA)
where:
Base-Base interactions energy: -342.648
where: short stacking energy: -147.388
Base-Backbone interact. energy: -0.039
local terms energy: -147.496184
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -35.928
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -31.350
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -401.215051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.215051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.482729 (E_RNA)
where:
Base-Base interactions energy: -249.831
where: short stacking energy: -123.569
Base-Backbone interact. energy: -0.973
local terms energy: -157.678734
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -36.545
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -37.690
Dist. restrs. and SS energy: 7.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -453.863496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.863496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.941816 (E_RNA)
where:
Base-Base interactions energy: -305.301
where: short stacking energy: -132.847
Base-Backbone interact. energy: -1.890
local terms energy: -152.751303
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -38.329
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -351.885669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.885669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.868291 (E_RNA)
where:
Base-Base interactions energy: -231.313
where: short stacking energy: -108.282
Base-Backbone interact. energy: -0.577
local terms energy: -126.978357
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -15.288
Dist. restrs. and SS energy: 6.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -336.156641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.156641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.581915 (E_RNA)
where:
Base-Base interactions energy: -195.391
where: short stacking energy: -116.981
Base-Backbone interact. energy: -0.358
local terms energy: -148.593793
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -36.149
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -31.496
Dist. restrs. and SS energy: 6.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -360.857519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.107351 (E_RNA)
where:
Base-Base interactions energy: -236.375
where: short stacking energy: -99.745
Base-Backbone interact. energy: -0.323
local terms energy: -130.409190
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -21.990
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -25.528
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -172.379044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.734582 (E_RNA)
where:
Base-Base interactions energy: -99.998
where: short stacking energy: -50.845
Base-Backbone interact. energy: 0.123
local terms energy: -78.859520
where:
bonds (distance) C4'-P energy: -10.182
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -0.709
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -208.719703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.214363 (E_RNA)
where:
Base-Base interactions energy: -111.026
where: short stacking energy: -57.016
Base-Backbone interact. energy: -0.421
local terms energy: -107.767005
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -26.659
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -2.324
Dist. restrs. and SS energy: 10.495 (S_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: 25
Temperature: 0.900000
Total energy: -508.130945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.130945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.241286 (E_RNA)
where:
Base-Base interactions energy: -346.015
where: short stacking energy: -140.199
Base-Backbone interact. energy: -0.504
local terms energy: -168.722305
where:
bonds (distance) C4'-P energy: -34.025
bonds (distance) P-C4' energy: -36.973
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -44.340
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -489.923446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.923446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.157236 (E_RNA)
where:
Base-Base interactions energy: -327.350
where: short stacking energy: -146.513
Base-Backbone interact. energy: -0.871
local terms energy: -167.935860
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -40.536
flat angles C4'-P-C4' energy: -37.730
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -36.939
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -454.490034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.490034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.186052 (E_RNA)
where:
Base-Base interactions energy: -293.918
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.518
local terms energy: -166.750029
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -38.644
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -40.150
Dist. restrs. and SS energy: 6.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -464.584961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.584961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.917544 (E_RNA)
where:
Base-Base interactions energy: -324.707
where: short stacking energy: -151.077
Base-Backbone interact. energy: -0.996
local terms energy: -146.214552
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -415.380648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.794179 (E_RNA)
where:
Base-Base interactions energy: -278.247
where: short stacking energy: -125.771
Base-Backbone interact. energy: 0.698
local terms energy: -143.244772
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -29.775
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -395.907214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.687237 (E_RNA)
where:
Base-Base interactions energy: -251.797
where: short stacking energy: -119.196
Base-Backbone interact. energy: -0.617
local terms energy: -150.273130
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -33.100
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -34.498
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -322.335114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.335114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.298440 (E_RNA)
where:
Base-Base interactions energy: -212.885
where: short stacking energy: -95.853
Base-Backbone interact. energy: -0.425
local terms energy: -115.988370
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -26.313
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -14.150
Dist. restrs. and SS energy: 6.963 (S_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: 25
Temperature: 1.250000
Total energy: -338.540767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.540767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.105791 (E_RNA)
where:
Base-Base interactions energy: -228.292
where: short stacking energy: -91.170
Base-Backbone interact. energy: 1.688
local terms energy: -119.502102
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -224.217822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.217822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.714816 (E_RNA)
where:
Base-Base interactions energy: -116.862
where: short stacking energy: -56.291
Base-Backbone interact. energy: 0.230
local terms energy: -118.083418
where:
bonds (distance) C4'-P energy: -33.603
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -1.252
Dist. restrs. and SS energy: 10.497 (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: 25
Temperature: 1.350000
Total energy: -204.859907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.859907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.509937 (E_RNA)
where:
Base-Base interactions energy: -98.020
where: short stacking energy: -62.965
Base-Backbone interact. energy: -1.275
local terms energy: -110.214926
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -36.452
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -520.329600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.329600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.497942 (E_RNA)
where:
Base-Base interactions energy: -353.388
where: short stacking energy: -147.043
Base-Backbone interact. energy: 1.391
local terms energy: -175.501173
where:
bonds (distance) C4'-P energy: -31.820
bonds (distance) P-C4' energy: -35.904
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -28.177
tors. eta vs tors. theta energy: -44.592
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -496.918864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.543492 (E_RNA)
where:
Base-Base interactions energy: -342.296
where: short stacking energy: -151.872
Base-Backbone interact. energy: -0.012
local terms energy: -161.236063
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -34.442
flat angles C4'-P-C4' energy: -37.458
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -33.004
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -471.773525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.773525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.119693 (E_RNA)
where:
Base-Base interactions energy: -305.642
where: short stacking energy: -147.008
Base-Backbone interact. energy: -0.048
local terms energy: -172.429167
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -41.906
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 6.346 (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: 6
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -443.537979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.820707 (E_RNA)
where:
Base-Base interactions energy: -296.642
where: short stacking energy: -126.893
Base-Backbone interact. energy: -0.002
local terms energy: -153.176995
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -39.593
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -30.901
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -410.466352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.466352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.228813 (E_RNA)
where:
Base-Base interactions energy: -261.264
where: short stacking energy: -124.834
Base-Backbone interact. energy: -0.498
local terms energy: -153.466943
where:
bonds (distance) C4'-P energy: -32.856
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -31.903
Dist. restrs. and SS energy: 4.762 (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: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -414.841166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.963332 (E_RNA)
where:
Base-Base interactions energy: -258.716
where: short stacking energy: -123.343
Base-Backbone interact. energy: -1.620
local terms energy: -158.627174
where:
bonds (distance) C4'-P energy: -35.496
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -34.468
Dist. restrs. and SS energy: 4.122 (S_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: 26
Temperature: 1.200000
Total energy: -366.374191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.374191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.745010 (E_RNA)
where:
Base-Base interactions energy: -232.923
where: short stacking energy: -102.483
Base-Backbone interact. energy: -1.024
local terms energy: -140.091974
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -21.956
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -320.219776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.219776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.490347 (E_RNA)
where:
Base-Base interactions energy: -201.367
where: short stacking energy: -98.289
Base-Backbone interact. energy: -0.580
local terms energy: -124.543037
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -23.346
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: 9, replica: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -229.781267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.781267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.217067 (E_RNA)
where:
Base-Base interactions energy: -121.803
where: short stacking energy: -70.994
Base-Backbone interact. energy: 1.338
local terms energy: -114.752331
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -11.717
tors. eta vs tors. theta energy: -14.327
Dist. restrs. and SS energy: 5.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -181.963182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.963182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.346518 (E_RNA)
where:
Base-Base interactions energy: -100.671
where: short stacking energy: -50.640
Base-Backbone interact. energy: -1.602
local terms energy: -90.072544
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -24.482
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: 1.133
Dist. restrs. and SS energy: 10.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -530.478267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.478267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.228862 (E_RNA)
where:
Base-Base interactions energy: -378.190
where: short stacking energy: -157.297
Base-Backbone interact. energy: -0.109
local terms energy: -159.930215
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -40.296
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -494.350067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.843059 (E_RNA)
where:
Base-Base interactions energy: -319.937
where: short stacking energy: -142.567
Base-Backbone interact. energy: -0.914
local terms energy: -179.991953
where:
bonds (distance) C4'-P energy: -35.128
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -42.708
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -41.772
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -482.078795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.078795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.013189 (E_RNA)
where:
Base-Base interactions energy: -326.037
where: short stacking energy: -153.547
Base-Backbone interact. energy: 0.648
local terms energy: -165.624569
where:
bonds (distance) C4'-P energy: -35.878
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -35.832
flat angles P-C4'-P energy: -28.210
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 8.934 (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: 6
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -412.649816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.649816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.173735 (E_RNA)
where:
Base-Base interactions energy: -271.737
where: short stacking energy: -118.398
Base-Backbone interact. energy: -0.511
local terms energy: -146.928389
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -36.304
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -27.583
Dist. restrs. and SS energy: 6.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -415.646261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.256399 (E_RNA)
where:
Base-Base interactions energy: -273.769
where: short stacking energy: -113.532
Base-Backbone interact. energy: -1.196
local terms energy: -147.291631
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -30.191
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -364.799351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.799351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.070972 (E_RNA)
where:
Base-Base interactions energy: -245.477
where: short stacking energy: -106.539
Base-Backbone interact. energy: 0.147
local terms energy: -127.740437
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -24.547
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: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -341.389734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.389734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.024422 (E_RNA)
where:
Base-Base interactions energy: -210.283
where: short stacking energy: -80.176
Base-Backbone interact. energy: -0.680
local terms energy: -135.061082
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -23.922
Dist. restrs. and SS energy: 4.635 (S_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: 27
Temperature: 1.250000
Total energy: -305.862446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.862446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.237396 (E_RNA)
where:
Base-Base interactions energy: -195.908
where: short stacking energy: -91.992
Base-Backbone interact. energy: 2.647
local terms energy: -118.976266
where:
bonds (distance) C4'-P energy: -13.018
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -22.321
Dist. restrs. and SS energy: 6.375 (S_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: 27
Temperature: 1.300000
Total energy: -193.092622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.092622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.393694 (E_RNA)
where:
Base-Base interactions energy: -104.599
where: short stacking energy: -60.494
Base-Backbone interact. energy: 1.772
local terms energy: -103.566572
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: 3.355
Dist. restrs. and SS energy: 13.301 (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: 8
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -155.399195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.397877 (E_RNA)
where:
Base-Base interactions energy: -79.371
where: short stacking energy: -28.041
Base-Backbone interact. energy: -0.282
local terms energy: -83.744247
where:
bonds (distance) C4'-P energy: -23.830
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -12.223
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: 4.934
Dist. restrs. and SS energy: 7.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -527.336103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.336103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.006848 (E_RNA)
where:
Base-Base interactions energy: -350.567
where: short stacking energy: -145.296
Base-Backbone interact. energy: -1.592
local terms energy: -182.847951
where:
bonds (distance) C4'-P energy: -33.256
bonds (distance) P-C4' energy: -35.299
flat angles C4'-P-C4' energy: -38.846
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -50.775
Dist. restrs. and SS energy: 7.671 (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: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -476.591596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.591596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.730509 (E_RNA)
where:
Base-Base interactions energy: -317.615
where: short stacking energy: -151.695
Base-Backbone interact. energy: -0.892
local terms energy: -165.224063
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -40.442
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -477.167589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.167589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.319055 (E_RNA)
where:
Base-Base interactions energy: -323.117
where: short stacking energy: -155.604
Base-Backbone interact. energy: -1.548
local terms energy: -159.654714
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -35.930
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -42.480
Dist. restrs. and SS energy: 7.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -435.687379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.687379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.534801 (E_RNA)
where:
Base-Base interactions energy: -295.484
where: short stacking energy: -126.530
Base-Backbone interact. energy: -0.523
local terms energy: -146.527714
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -38.714
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -410.540130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.761437 (E_RNA)
where:
Base-Base interactions energy: -285.702
where: short stacking energy: -130.188
Base-Backbone interact. energy: 1.170
local terms energy: -133.429160
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -32.008
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -389.714919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.714919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.494147 (E_RNA)
where:
Base-Base interactions energy: -249.967
where: short stacking energy: -117.133
Base-Backbone interact. energy: -0.556
local terms energy: -144.971443
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -34.008
Dist. restrs. and SS energy: 5.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -310.186319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.366626 (E_RNA)
where:
Base-Base interactions energy: -203.356
where: short stacking energy: -100.842
Base-Backbone interact. energy: 1.377
local terms energy: -117.538922
where:
bonds (distance) C4'-P energy: -35.944
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -28.712
flat angles P-C4'-P energy: -12.646
tors. eta vs tors. theta energy: -11.792
Dist. restrs. and SS energy: 9.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -292.522559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.522559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.483069 (E_RNA)
where:
Base-Base interactions energy: -182.568
where: short stacking energy: -72.010
Base-Backbone interact. energy: -1.230
local terms energy: -112.684451
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -15.283
tors. eta vs tors. theta energy: -14.348
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: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -259.086069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.086069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.752756 (E_RNA)
where:
Base-Base interactions energy: -154.935
where: short stacking energy: -86.209
Base-Backbone interact. energy: -1.275
local terms energy: -107.542796
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -15.133
tors. eta vs tors. theta energy: -11.200
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -186.309472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.309472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.241999 (E_RNA)
where:
Base-Base interactions energy: -94.443
where: short stacking energy: -54.312
Base-Backbone interact. energy: -1.342
local terms energy: -97.457662
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: 0.796
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -507.593802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.754099 (E_RNA)
where:
Base-Base interactions energy: -351.337
where: short stacking energy: -146.363
Base-Backbone interact. energy: -0.190
local terms energy: -163.227590
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 7.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -509.538637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.538637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.921145 (E_RNA)
where:
Base-Base interactions energy: -346.235
where: short stacking energy: -155.975
Base-Backbone interact. energy: -0.460
local terms energy: -171.225678
where:
bonds (distance) C4'-P energy: -34.819
bonds (distance) P-C4' energy: -38.501
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -42.454
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -475.771321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.771321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.033041 (E_RNA)
where:
Base-Base interactions energy: -323.860
where: short stacking energy: -152.907
Base-Backbone interact. energy: -0.081
local terms energy: -158.091850
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -44.121
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -441.964769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.964769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.728481 (E_RNA)
where:
Base-Base interactions energy: -289.654
where: short stacking energy: -129.218
Base-Backbone interact. energy: -0.833
local terms energy: -157.241767
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -36.622
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -433.348403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.348403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.961240 (E_RNA)
where:
Base-Base interactions energy: -293.554
where: short stacking energy: -142.609
Base-Backbone interact. energy: -0.557
local terms energy: -146.850361
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -42.029
Dist. restrs. and SS energy: 7.613 (S_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: 29
Temperature: 1.150000
Total energy: -334.880345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.880345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.554742 (E_RNA)
where:
Base-Base interactions energy: -211.494
where: short stacking energy: -108.435
Base-Backbone interact. energy: -0.302
local terms energy: -130.759472
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -24.690
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 7.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -351.752203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.099683 (E_RNA)
where:
Base-Base interactions energy: -223.035
where: short stacking energy: -115.676
Base-Backbone interact. energy: -1.159
local terms energy: -133.905550
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -28.439
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -269.788566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.788566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.111871 (E_RNA)
where:
Base-Base interactions energy: -169.246
where: short stacking energy: -77.729
Base-Backbone interact. energy: -0.974
local terms energy: -105.891764
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -24.752
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -11.218
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -283.815318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.815318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.167696 (E_RNA)
where:
Base-Base interactions energy: -170.556
where: short stacking energy: -88.103
Base-Backbone interact. energy: -0.544
local terms energy: -119.066840
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -17.958
tors. eta vs tors. theta energy: -14.876
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -247.653215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.653215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.971291 (E_RNA)
where:
Base-Base interactions energy: -151.654
where: short stacking energy: -78.411
Base-Backbone interact. energy: 0.652
local terms energy: -100.969766
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: -8.030
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -525.713291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.713291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.144980 (E_RNA)
where:
Base-Base interactions energy: -355.476
where: short stacking energy: -148.197
Base-Backbone interact. energy: -0.273
local terms energy: -177.395630
where:
bonds (distance) C4'-P energy: -31.745
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 7.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -491.146476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.402936 (E_RNA)
where:
Base-Base interactions energy: -336.862
where: short stacking energy: -147.419
Base-Backbone interact. energy: 1.367
local terms energy: -162.908520
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -33.037
flat angles C4'-P-C4' energy: -37.935
flat angles P-C4'-P energy: -28.898
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -484.863324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.863324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.230625 (E_RNA)
where:
Base-Base interactions energy: -332.178
where: short stacking energy: -164.722
Base-Backbone interact. energy: -0.179
local terms energy: -158.873956
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -35.567
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 6.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -430.495700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.495700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.863965 (E_RNA)
where:
Base-Base interactions energy: -275.546
where: short stacking energy: -110.650
Base-Backbone interact. energy: -0.822
local terms energy: -161.495550
where:
bonds (distance) C4'-P energy: -35.579
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -36.009
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -35.895
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -430.643007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.643007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.646277 (E_RNA)
where:
Base-Base interactions energy: -287.638
where: short stacking energy: -135.629
Base-Backbone interact. energy: -0.506
local terms energy: -149.501894
where:
bonds (distance) C4'-P energy: -36.368
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -36.106
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -301.482491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.482491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.311183 (E_RNA)
where:
Base-Base interactions energy: -192.195
where: short stacking energy: -81.426
Base-Backbone interact. energy: -0.299
local terms energy: -115.817694
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -14.956
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -322.978524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.218077 (E_RNA)
where:
Base-Base interactions energy: -208.878
where: short stacking energy: -109.481
Base-Backbone interact. energy: -0.317
local terms energy: -120.022609
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -334.649940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.649940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.471357 (E_RNA)
where:
Base-Base interactions energy: -214.539
where: short stacking energy: -90.427
Base-Backbone interact. energy: -0.467
local terms energy: -126.464960
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -13.884
tors. eta vs tors. theta energy: -20.489
Dist. restrs. and SS energy: 6.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -256.277532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.138745 (E_RNA)
where:
Base-Base interactions energy: -142.307
where: short stacking energy: -77.001
Base-Backbone interact. energy: -0.582
local terms energy: -121.249862
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -18.352
Dist. restrs. and SS energy: 7.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -224.345960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.345960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.372112 (E_RNA)
where:
Base-Base interactions energy: -119.818
where: short stacking energy: -74.390
Base-Backbone interact. energy: -0.174
local terms energy: -109.379343
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -14.838
tors. eta vs tors. theta energy: -14.544
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -503.175722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.076466 (E_RNA)
where:
Base-Base interactions energy: -315.112
where: short stacking energy: -135.077
Base-Backbone interact. energy: -1.657
local terms energy: -193.308145
where:
bonds (distance) C4'-P energy: -34.314
bonds (distance) P-C4' energy: -40.422
flat angles C4'-P-C4' energy: -40.826
flat angles P-C4'-P energy: -29.676
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 6.901 (S_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: 31
Temperature: 0.950000
Total energy: -500.501053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.501053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.703353 (E_RNA)
where:
Base-Base interactions energy: -342.445
where: short stacking energy: -151.976
Base-Backbone interact. energy: 0.032
local terms energy: -165.290792
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -34.391
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -480.524489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.524489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.973482 (E_RNA)
where:
Base-Base interactions energy: -323.800
where: short stacking energy: -141.964
Base-Backbone interact. energy: -0.445
local terms energy: -162.729366
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -36.730
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -39.292
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -439.494088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.494088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.372130 (E_RNA)
where:
Base-Base interactions energy: -291.651
where: short stacking energy: -139.803
Base-Backbone interact. energy: -0.718
local terms energy: -154.002544
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -41.643
Dist. restrs. and SS energy: 6.878 (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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -437.333836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.333836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.891712 (E_RNA)
where:
Base-Base interactions energy: -298.753
where: short stacking energy: -125.938
Base-Backbone interact. energy: 0.187
local terms energy: -145.325558
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -30.763
Dist. restrs. and SS energy: 6.558 (S_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: 31
Temperature: 1.150000
Total energy: -366.553304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.553304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.520554 (E_RNA)
where:
Base-Base interactions energy: -228.665
where: short stacking energy: -103.504
Base-Backbone interact. energy: -0.635
local terms energy: -144.220825
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -23.603
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -315.032360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.032360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.055610 (E_RNA)
where:
Base-Base interactions energy: -176.534
where: short stacking energy: -97.595
Base-Backbone interact. energy: 0.611
local terms energy: -145.132042
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -34.164
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -347.341456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.789207 (E_RNA)
where:
Base-Base interactions energy: -213.049
where: short stacking energy: -97.601
Base-Backbone interact. energy: -0.485
local terms energy: -141.256020
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -32.145
Dist. restrs. and SS energy: 7.448 (S_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: 31
Temperature: 1.300000
Total energy: -289.870665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.107930 (E_RNA)
where:
Base-Base interactions energy: -158.385
where: short stacking energy: -83.179
Base-Backbone interact. energy: -0.675
local terms energy: -137.047798
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -26.716
Dist. restrs. and SS energy: 6.237 (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: 10
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -237.166667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.166667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.502012 (E_RNA)
where:
Base-Base interactions energy: -137.202
where: short stacking energy: -61.657
Base-Backbone interact. energy: -0.443
local terms energy: -104.856601
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -27.117
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: -8.427
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -518.937079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.937079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.371158 (E_RNA)
where:
Base-Base interactions energy: -349.317
where: short stacking energy: -149.972
Base-Backbone interact. energy: -0.535
local terms energy: -176.519141
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -28.156
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 7.434 (S_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: -473.243151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.614967 (E_RNA)
where:
Base-Base interactions energy: -320.762
where: short stacking energy: -131.638
Base-Backbone interact. energy: -0.122
local terms energy: -160.823442
where:
bonds (distance) C4'-P energy: -37.288
bonds (distance) P-C4' energy: -34.732
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -36.211
Dist. restrs. and SS energy: 8.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -486.110338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.110338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.302213 (E_RNA)
where:
Base-Base interactions energy: -333.607
where: short stacking energy: -142.323
Base-Backbone interact. energy: 0.508
local terms energy: -159.203319
where:
bonds (distance) C4'-P energy: -35.908
bonds (distance) P-C4' energy: -38.294
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -40.374
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -464.001813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.001813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.050939 (E_RNA)
where:
Base-Base interactions energy: -309.886
where: short stacking energy: -140.205
Base-Backbone interact. energy: -0.354
local terms energy: -160.811400
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 7.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -393.399322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.399322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.882873 (E_RNA)
where:
Base-Base interactions energy: -254.361
where: short stacking energy: -111.590
Base-Backbone interact. energy: -0.629
local terms energy: -143.893342
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -30.299
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -424.142177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.770311 (E_RNA)
where:
Base-Base interactions energy: -288.133
where: short stacking energy: -115.614
Base-Backbone interact. energy: -0.652
local terms energy: -141.985412
where:
bonds (distance) C4'-P energy: -33.393
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -27.015
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -316.011183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.860275 (E_RNA)
where:
Base-Base interactions energy: -189.604
where: short stacking energy: -87.775
Base-Backbone interact. energy: 1.494
local terms energy: -136.546103
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -309.447157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.447157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.005125 (E_RNA)
where:
Base-Base interactions energy: -195.143
where: short stacking energy: -98.823
Base-Backbone interact. energy: -1.094
local terms energy: -120.768058
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -16.444
Dist. restrs. and SS energy: 7.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -285.885576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.885576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.466043 (E_RNA)
where:
Base-Base interactions energy: -164.531
where: short stacking energy: -75.558
Base-Backbone interact. energy: -0.750
local terms energy: -126.185257
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -13.856
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -233.598291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.598291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.724024 (E_RNA)
where:
Base-Base interactions energy: -146.036
where: short stacking energy: -55.303
Base-Backbone interact. energy: 2.632
local terms energy: -97.320112
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -1.084
Dist. restrs. and SS energy: 7.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -508.649889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.649889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.337541 (E_RNA)
where:
Base-Base interactions energy: -341.716
where: short stacking energy: -146.507
Base-Backbone interact. energy: -1.103
local terms energy: -173.517711
where:
bonds (distance) C4'-P energy: -36.428
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -43.488
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -491.363778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.363778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.519487 (E_RNA)
where:
Base-Base interactions energy: -332.278
where: short stacking energy: -143.703
Base-Backbone interact. energy: -0.380
local terms energy: -164.861990
where:
bonds (distance) C4'-P energy: -33.447
bonds (distance) P-C4' energy: -33.338
flat angles C4'-P-C4' energy: -36.063
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -470.749647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.646404 (E_RNA)
where:
Base-Base interactions energy: -312.849
where: short stacking energy: -145.605
Base-Backbone interact. energy: -0.956
local terms energy: -165.841876
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -37.196
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -38.606
Dist. restrs. and SS energy: 8.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -454.321620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.321620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.251181 (E_RNA)
where:
Base-Base interactions energy: -305.526
where: short stacking energy: -138.802
Base-Backbone interact. energy: 0.623
local terms energy: -156.348132
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -16.397
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 6.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -390.074255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.074255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.061263 (E_RNA)
where:
Base-Base interactions energy: -255.289
where: short stacking energy: -119.585
Base-Backbone interact. energy: -1.821
local terms energy: -138.950873
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -31.779
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -16.427
tors. eta vs tors. theta energy: -29.940
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -349.499218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.499218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.062489 (E_RNA)
where:
Base-Base interactions energy: -200.785
where: short stacking energy: -108.713
Base-Backbone interact. energy: -0.182
local terms energy: -155.095206
where:
bonds (distance) C4'-P energy: -37.960
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -36.310
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -32.290
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -398.615182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.615182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.824351 (E_RNA)
where:
Base-Base interactions energy: -252.509
where: short stacking energy: -117.924
Base-Backbone interact. energy: 0.465
local terms energy: -152.780490
where:
bonds (distance) C4'-P energy: -29.614
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -29.518
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -255.891960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.891960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.292899 (E_RNA)
where:
Base-Base interactions energy: -144.639
where: short stacking energy: -79.369
Base-Backbone interact. energy: -0.707
local terms energy: -116.947074
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -15.352
Dist. restrs. and SS energy: 6.401 (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: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -273.584909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.584909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.532026 (E_RNA)
where:
Base-Base interactions energy: -159.859
where: short stacking energy: -68.543
Base-Backbone interact. energy: -0.776
local terms energy: -119.896665
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -36.781
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -12.516
Dist. restrs. and SS energy: 6.947 (S_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: 33
Temperature: 1.350000
Total energy: -227.491677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.491677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.408434 (E_RNA)
where:
Base-Base interactions energy: -136.298
where: short stacking energy: -53.874
Base-Backbone interact. energy: -1.637
local terms energy: -94.473041
where:
bonds (distance) C4'-P energy: -21.355
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -20.148
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -4.669
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -537.673143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.673143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.924940 (E_RNA)
where:
Base-Base interactions energy: -372.510
where: short stacking energy: -167.715
Base-Backbone interact. energy: -0.114
local terms energy: -171.300784
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -52.596
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -514.482559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.482559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.733030 (E_RNA)
where:
Base-Base interactions energy: -353.219
where: short stacking energy: -153.821
Base-Backbone interact. energy: -0.113
local terms energy: -168.400545
where:
bonds (distance) C4'-P energy: -32.889
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 7.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -480.331725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.331725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.253246 (E_RNA)
where:
Base-Base interactions energy: -318.903
where: short stacking energy: -142.864
Base-Backbone interact. energy: -1.217
local terms energy: -167.133218
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -34.992
flat angles C4'-P-C4' energy: -35.696
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -39.543
Dist. restrs. and SS energy: 6.922 (S_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: -470.052640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.328334 (E_RNA)
where:
Base-Base interactions energy: -324.519
where: short stacking energy: -140.717
Base-Backbone interact. energy: -1.845
local terms energy: -150.964828
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -41.308
Dist. restrs. and SS energy: 7.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -385.764211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.764211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.555940 (E_RNA)
where:
Base-Base interactions energy: -241.533
where: short stacking energy: -114.633
Base-Backbone interact. energy: -0.900
local terms energy: -149.123155
where:
bonds (distance) C4'-P energy: -36.303
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -33.097
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -368.457936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.108445 (E_RNA)
where:
Base-Base interactions energy: -225.173
where: short stacking energy: -116.800
Base-Backbone interact. energy: -0.010
local terms energy: -149.925197
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -385.631070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.997293 (E_RNA)
where:
Base-Base interactions energy: -268.691
where: short stacking energy: -108.133
Base-Backbone interact. energy: 0.102
local terms energy: -123.408153
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -21.803
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -272.892918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.502233 (E_RNA)
where:
Base-Base interactions energy: -157.154
where: short stacking energy: -86.190
Base-Backbone interact. energy: -0.801
local terms energy: -125.469227
where:
bonds (distance) C4'-P energy: -33.882
bonds (distance) P-C4' energy: -24.039
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 8.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -229.724043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.571769 (E_RNA)
where:
Base-Base interactions energy: -135.422
where: short stacking energy: -62.534
Base-Backbone interact. energy: 5.422
local terms energy: -106.571686
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -5.335
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -255.595941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.595941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.638964 (E_RNA)
where:
Base-Base interactions energy: -154.768
where: short stacking energy: -78.305
Base-Backbone interact. energy: -0.174
local terms energy: -107.697329
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -12.518
Dist. restrs. and SS energy: 7.043 (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: 4
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -547.183305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.127369 (E_RNA)
where:
Base-Base interactions energy: -380.192
where: short stacking energy: -168.606
Base-Backbone interact. energy: -0.087
local terms energy: -173.848443
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -52.440
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -482.870687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.870687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.109076 (E_RNA)
where:
Base-Base interactions energy: -332.282
where: short stacking energy: -136.439
Base-Backbone interact. energy: -0.665
local terms energy: -156.162183
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -34.800
Dist. restrs. and SS energy: 6.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -513.209737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.610245 (E_RNA)
where:
Base-Base interactions energy: -349.130
where: short stacking energy: -148.563
Base-Backbone interact. energy: 2.868
local terms energy: -175.348093
where:
bonds (distance) C4'-P energy: -33.759
bonds (distance) P-C4' energy: -38.203
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -440.858592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.858592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.117958 (E_RNA)
where:
Base-Base interactions energy: -287.038
where: short stacking energy: -132.729
Base-Backbone interact. energy: -0.685
local terms energy: -161.394959
where:
bonds (distance) C4'-P energy: -35.190
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -35.894
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -37.555
Dist. restrs. and SS energy: 8.259 (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: 35
Temperature: 1.100000
Total energy: -392.412331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.412331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.460294 (E_RNA)
where:
Base-Base interactions energy: -259.760
where: short stacking energy: -107.169
Base-Backbone interact. energy: 0.359
local terms energy: -139.058754
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -33.632
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -22.196
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -409.908808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.908808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.162335 (E_RNA)
where:
Base-Base interactions energy: -272.678
where: short stacking energy: -111.331
Base-Backbone interact. energy: -1.158
local terms energy: -144.326076
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -31.529
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -32.478
Dist. restrs. and SS energy: 8.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -362.384122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.466369 (E_RNA)
where:
Base-Base interactions energy: -241.961
where: short stacking energy: -109.670
Base-Backbone interact. energy: 5.552
local terms energy: -133.867919
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -23.479
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -298.804142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.445375 (E_RNA)
where:
Base-Base interactions energy: -178.923
where: short stacking energy: -87.868
Base-Backbone interact. energy: 1.084
local terms energy: -127.606481
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -13.191
Dist. restrs. and SS energy: 6.641 (S_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: 35
Temperature: 1.300000
Total energy: -217.764492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.764492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.953376 (E_RNA)
where:
Base-Base interactions energy: -121.951
where: short stacking energy: -58.464
Base-Backbone interact. energy: 0.784
local terms energy: -110.786482
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -1.967
Dist. restrs. and SS energy: 14.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -253.043067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.043067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.373980 (E_RNA)
where:
Base-Base interactions energy: -151.391
where: short stacking energy: -63.042
Base-Backbone interact. energy: -0.819
local terms energy: -109.163731
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 8.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -546.749136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.749136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.406423 (E_RNA)
where:
Base-Base interactions energy: -381.942
where: short stacking energy: -162.739
Base-Backbone interact. energy: -0.624
local terms energy: -170.840584
where:
bonds (distance) C4'-P energy: -32.810
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -38.184
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -483.063238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.264509 (E_RNA)
where:
Base-Base interactions energy: -330.483
where: short stacking energy: -143.907
Base-Backbone interact. energy: -0.480
local terms energy: -158.326946
where:
bonds (distance) C4'-P energy: -34.120
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -42.322
Dist. restrs. and SS energy: 6.201 (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: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -491.283189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.283189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.371361 (E_RNA)
where:
Base-Base interactions energy: -327.793
where: short stacking energy: -137.429
Base-Backbone interact. energy: -0.265
local terms energy: -173.313256
where:
bonds (distance) C4'-P energy: -33.446
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -39.336
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 10.088 (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: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -433.061473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.061473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.080275 (E_RNA)
where:
Base-Base interactions energy: -288.114
where: short stacking energy: -126.188
Base-Backbone interact. energy: -1.095
local terms energy: -151.870901
where:
bonds (distance) C4'-P energy: -36.339
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -30.000
Dist. restrs. and SS energy: 8.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -479.187457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.617027 (E_RNA)
where:
Base-Base interactions energy: -325.836
where: short stacking energy: -140.164
Base-Backbone interact. energy: -0.532
local terms energy: -160.622595
where:
bonds (distance) C4'-P energy: -35.888
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -37.251
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 7.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -374.239393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.239393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.025761 (E_RNA)
where:
Base-Base interactions energy: -243.786
where: short stacking energy: -122.187
Base-Backbone interact. energy: -0.878
local terms energy: -135.361198
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -15.339
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -329.722738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.045070 (E_RNA)
where:
Base-Base interactions energy: -200.572
where: short stacking energy: -99.966
Base-Backbone interact. energy: -0.777
local terms energy: -134.696051
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -38.180
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -350.030201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.030201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.161773 (E_RNA)
where:
Base-Base interactions energy: -217.630
where: short stacking energy: -102.824
Base-Backbone interact. energy: -0.112
local terms energy: -139.419321
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -21.688
Dist. restrs. and SS energy: 7.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -284.740134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.740134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.600034 (E_RNA)
where:
Base-Base interactions energy: -170.268
where: short stacking energy: -75.486
Base-Backbone interact. energy: 0.047
local terms energy: -121.379445
where:
bonds (distance) C4'-P energy: -34.304
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -9.708
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -236.804990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.804990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.668549 (E_RNA)
where:
Base-Base interactions energy: -131.837
where: short stacking energy: -60.012
Base-Backbone interact. energy: -1.051
local terms energy: -112.286445
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 7.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -551.405069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.405069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.402569 (E_RNA)
where:
Base-Base interactions energy: -371.421
where: short stacking energy: -175.319
Base-Backbone interact. energy: 0.463
local terms energy: -187.444364
where:
bonds (distance) C4'-P energy: -34.667
bonds (distance) P-C4' energy: -39.068
flat angles C4'-P-C4' energy: -38.260
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -51.932
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -498.009802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.009802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.532394 (E_RNA)
where:
Base-Base interactions energy: -344.579
where: short stacking energy: -139.488
Base-Backbone interact. energy: -0.494
local terms energy: -160.459088
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 7.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -454.884660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.206362 (E_RNA)
where:
Base-Base interactions energy: -302.631
where: short stacking energy: -137.807
Base-Backbone interact. energy: -0.516
local terms energy: -158.059687
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -32.537
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -39.506
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -467.065557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.086479 (E_RNA)
where:
Base-Base interactions energy: -325.196
where: short stacking energy: -137.910
Base-Backbone interact. energy: -0.877
local terms energy: -147.013914
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -33.544
flat angles C4'-P-C4' energy: -24.024
flat angles P-C4'-P energy: -28.422
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -436.865960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.499018 (E_RNA)
where:
Base-Base interactions energy: -302.804
where: short stacking energy: -122.044
Base-Backbone interact. energy: -0.882
local terms energy: -139.813879
where:
bonds (distance) C4'-P energy: -30.352
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -19.132
flat angles P-C4'-P energy: -29.288
tors. eta vs tors. theta energy: -32.185
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -378.282636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.282636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.398353 (E_RNA)
where:
Base-Base interactions energy: -241.005
where: short stacking energy: -102.282
Base-Backbone interact. energy: -1.400
local terms energy: -143.068989
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -37.027
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -24.797
Dist. restrs. and SS energy: 7.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -353.708604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.708604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.072538 (E_RNA)
where:
Base-Base interactions energy: -227.503
where: short stacking energy: -108.341
Base-Backbone interact. energy: -1.173
local terms energy: -130.395986
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -8.900
tors. eta vs tors. theta energy: -30.289
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -305.177649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.177649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.282267 (E_RNA)
where:
Base-Base interactions energy: -180.767
where: short stacking energy: -83.789
Base-Backbone interact. energy: -0.933
local terms energy: -130.582091
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -38.269
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -9.877
Dist. restrs. and SS energy: 7.105 (S_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: 37
Temperature: 1.300000
Total energy: -317.495133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.495133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.636687 (E_RNA)
where:
Base-Base interactions energy: -202.772
where: short stacking energy: -91.854
Base-Backbone interact. energy: -1.090
local terms energy: -120.774733
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -22.191
Dist. restrs. and SS energy: 7.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -230.584784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.584784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.491823 (E_RNA)
where:
Base-Base interactions energy: -117.157
where: short stacking energy: -72.316
Base-Backbone interact. energy: -0.740
local terms energy: -120.595375
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -16.280
Dist. restrs. and SS energy: 7.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -548.216217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.216217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.957197 (E_RNA)
where:
Base-Base interactions energy: -358.464
where: short stacking energy: -164.206
Base-Backbone interact. energy: -0.800
local terms energy: -195.692881
where:
bonds (distance) C4'-P energy: -35.857
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -36.012
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -56.999
Dist. restrs. and SS energy: 6.741 (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: 2
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -505.017516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.337111 (E_RNA)
where:
Base-Base interactions energy: -351.337
where: short stacking energy: -150.837
Base-Backbone interact. energy: 0.775
local terms energy: -162.775011
where:
bonds (distance) C4'-P energy: -29.536
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 8.320 (S_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: 38
Temperature: 1.000000
Total energy: -487.848148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.848148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.621213 (E_RNA)
where:
Base-Base interactions energy: -338.084
where: short stacking energy: -139.879
Base-Backbone interact. energy: 2.243
local terms energy: -157.780594
where:
bonds (distance) C4'-P energy: -31.877
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -37.164
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -37.632
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -439.844075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.844075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.456843 (E_RNA)
where:
Base-Base interactions energy: -289.130
where: short stacking energy: -121.845
Base-Backbone interact. energy: -0.271
local terms energy: -161.056300
where:
bonds (distance) C4'-P energy: -35.503
bonds (distance) P-C4' energy: -36.039
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 10.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -371.689472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.689472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.600784 (E_RNA)
where:
Base-Base interactions energy: -230.278
where: short stacking energy: -121.222
Base-Backbone interact. energy: -0.578
local terms energy: -147.078212
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -32.991
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -396.163688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.163688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.535746 (E_RNA)
where:
Base-Base interactions energy: -260.337
where: short stacking energy: -110.069
Base-Backbone interact. energy: -0.049
local terms energy: -141.494727
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -27.643
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -373.519131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.494580 (E_RNA)
where:
Base-Base interactions energy: -229.145
where: short stacking energy: -108.344
Base-Backbone interact. energy: -0.077
local terms energy: -151.117888
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -30.707
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -336.926079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.926079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.422761 (E_RNA)
where:
Base-Base interactions energy: -218.019
where: short stacking energy: -104.898
Base-Backbone interact. energy: -1.614
local terms energy: -123.789886
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -7.252
tors. eta vs tors. theta energy: -25.427
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -234.049322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.049322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.722519 (E_RNA)
where:
Base-Base interactions energy: -125.679
where: short stacking energy: -67.332
Base-Backbone interact. energy: 0.187
local terms energy: -116.230841
where:
bonds (distance) C4'-P energy: -33.776
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -23.228
flat angles P-C4'-P energy: -18.826
tors. eta vs tors. theta energy: -11.136
Dist. restrs. and SS energy: 7.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -289.250264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.250264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.342874 (E_RNA)
where:
Base-Base interactions energy: -185.122
where: short stacking energy: -83.638
Base-Backbone interact. energy: -1.385
local terms energy: -109.835166
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -14.874
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -557.748380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.702696 (E_RNA)
where:
Base-Base interactions energy: -370.854
where: short stacking energy: -174.571
Base-Backbone interact. energy: -0.189
local terms energy: -192.660155
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -39.192
flat angles C4'-P-C4' energy: -41.538
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -56.762
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -504.153832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.059600 (E_RNA)
where:
Base-Base interactions energy: -345.778
where: short stacking energy: -141.747
Base-Backbone interact. energy: 0.546
local terms energy: -165.899173
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -38.062
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -40.329
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -489.336272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.802772 (E_RNA)
where:
Base-Base interactions energy: -331.679
where: short stacking energy: -123.058
Base-Backbone interact. energy: -0.873
local terms energy: -164.250541
where:
bonds (distance) C4'-P energy: -35.035
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 7.467 (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: 6
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -442.166417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.618852 (E_RNA)
where:
Base-Base interactions energy: -285.396
where: short stacking energy: -137.170
Base-Backbone interact. energy: -0.438
local terms energy: -163.785206
where:
bonds (distance) C4'-P energy: -34.614
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -364.001141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.001141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.851856 (E_RNA)
where:
Base-Base interactions energy: -231.084
where: short stacking energy: -116.750
Base-Backbone interact. energy: -0.814
local terms energy: -138.953844
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -26.187
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -406.741322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.741322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.599765 (E_RNA)
where:
Base-Base interactions energy: -273.895
where: short stacking energy: -114.326
Base-Backbone interact. energy: -0.548
local terms energy: -138.157080
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -9.593
tors. eta vs tors. theta energy: -28.832
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -381.880613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.880613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.854873 (E_RNA)
where:
Base-Base interactions energy: -242.233
where: short stacking energy: -105.014
Base-Backbone interact. energy: 0.484
local terms energy: -147.106444
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -35.292
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -24.981
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -306.102532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.102532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.641258 (E_RNA)
where:
Base-Base interactions energy: -199.524
where: short stacking energy: -91.475
Base-Backbone interact. energy: 1.992
local terms energy: -115.109141
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -19.940
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -15.466
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -217.964187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.491328 (E_RNA)
where:
Base-Base interactions energy: -109.720
where: short stacking energy: -72.654
Base-Backbone interact. energy: -0.853
local terms energy: -111.918284
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -41.441
flat angles C4'-P-C4' energy: -15.561
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -10.129
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -284.235235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.235235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.469155 (E_RNA)
where:
Base-Base interactions energy: -173.080
where: short stacking energy: -80.822
Base-Backbone interact. energy: -1.298
local terms energy: -117.837627
where:
bonds (distance) C4'-P energy: -37.139
bonds (distance) P-C4' energy: -23.926
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -13.643
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -557.115601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.115601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.984991 (E_RNA)
where:
Base-Base interactions energy: -368.340
where: short stacking energy: -179.320
Base-Backbone interact. energy: -0.358
local terms energy: -195.286245
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -36.882
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -57.215
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -515.200605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.707413 (E_RNA)
where:
Base-Base interactions energy: -367.225
where: short stacking energy: -150.165
Base-Backbone interact. energy: -0.328
local terms energy: -154.154577
where:
bonds (distance) C4'-P energy: -33.565
bonds (distance) P-C4' energy: -33.209
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 6.507 (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: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -490.181944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.379926 (E_RNA)
where:
Base-Base interactions energy: -326.513
where: short stacking energy: -129.393
Base-Backbone interact. energy: -0.602
local terms energy: -171.265112
where:
bonds (distance) C4'-P energy: -33.735
bonds (distance) P-C4' energy: -36.178
flat angles C4'-P-C4' energy: -38.293
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -40.431
Dist. restrs. and SS energy: 8.198 (S_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: -436.732881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.732881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.004432 (E_RNA)
where:
Base-Base interactions energy: -282.274
where: short stacking energy: -131.781
Base-Backbone interact. energy: -1.022
local terms energy: -159.708458
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -36.465
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -36.777
Dist. restrs. and SS energy: 6.272 (S_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: 40
Temperature: 1.100000
Total energy: -442.376273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.376273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.138422 (E_RNA)
where:
Base-Base interactions energy: -293.532
where: short stacking energy: -125.235
Base-Backbone interact. energy: -1.361
local terms energy: -153.245366
where:
bonds (distance) C4'-P energy: -27.251
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -40.639
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -32.085
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -342.926367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.827649 (E_RNA)
where:
Base-Base interactions energy: -201.960
where: short stacking energy: -114.811
Base-Backbone interact. energy: -1.248
local terms energy: -146.620257
where:
bonds (distance) C4'-P energy: -32.387
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -26.336
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -380.837509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.500204 (E_RNA)
where:
Base-Base interactions energy: -236.555
where: short stacking energy: -115.555
Base-Backbone interact. energy: -0.579
local terms energy: -150.365792
where:
bonds (distance) C4'-P energy: -32.855
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -32.459
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -313.593304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.593304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.091055 (E_RNA)
where:
Base-Base interactions energy: -185.380
where: short stacking energy: -86.566
Base-Backbone interact. energy: 0.544
local terms energy: -135.254781
where:
bonds (distance) C4'-P energy: -33.688
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -21.142
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -304.876649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.876649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.990167 (E_RNA)
where:
Base-Base interactions energy: -187.087
where: short stacking energy: -96.514
Base-Backbone interact. energy: 1.909
local terms energy: -126.812170
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -24.677
Dist. restrs. and SS energy: 7.114 (S_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: 40
Temperature: 1.350000
Total energy: -224.159629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.635283 (E_RNA)
where:
Base-Base interactions energy: -119.951
where: short stacking energy: -51.484
Base-Backbone interact. energy: -0.640
local terms energy: -110.043406
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -8.136
Dist. restrs. and SS energy: 6.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -538.976193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.976193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.459554 (E_RNA)
where:
Base-Base interactions energy: -370.264
where: short stacking energy: -168.603
Base-Backbone interact. energy: -0.010
local terms energy: -175.186331
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -51.069
Dist. restrs. and SS energy: 6.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -513.507015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.507015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.246527 (E_RNA)
where:
Base-Base interactions energy: -361.129
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.300
local terms energy: -159.559555
where:
bonds (distance) C4'-P energy: -32.652
bonds (distance) P-C4' energy: -36.382
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -37.891
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -490.076177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.076177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.934308 (E_RNA)
where:
Base-Base interactions energy: -328.438
where: short stacking energy: -141.441
Base-Backbone interact. energy: -0.271
local terms energy: -169.225668
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -32.091
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -47.873
Dist. restrs. and SS energy: 7.858 (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: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -466.535365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.535365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.348084 (E_RNA)
where:
Base-Base interactions energy: -329.433
where: short stacking energy: -127.042
Base-Backbone interact. energy: 4.153
local terms energy: -148.067983
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -38.613
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -35.554
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -436.774504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.337393 (E_RNA)
where:
Base-Base interactions energy: -270.801
where: short stacking energy: -124.081
Base-Backbone interact. energy: -0.364
local terms energy: -172.172299
where:
bonds (distance) C4'-P energy: -38.651
bonds (distance) P-C4' energy: -35.467
flat angles C4'-P-C4' energy: -38.900
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -36.078
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -406.421239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.421239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.521950 (E_RNA)
where:
Base-Base interactions energy: -282.371
where: short stacking energy: -116.639
Base-Backbone interact. energy: -0.580
local terms energy: -129.571190
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -27.696
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -327.041932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.041932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.524168 (E_RNA)
where:
Base-Base interactions energy: -202.028
where: short stacking energy: -98.913
Base-Backbone interact. energy: -0.255
local terms energy: -131.241341
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -19.147
tors. eta vs tors. theta energy: -19.539
Dist. restrs. and SS energy: 6.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -330.487270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.487270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.927196 (E_RNA)
where:
Base-Base interactions energy: -201.352
where: short stacking energy: -81.353
Base-Backbone interact. energy: 0.777
local terms energy: -136.352522
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -19.604
Dist. restrs. and SS energy: 6.440 (S_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: 41
Temperature: 1.300000
Total energy: -295.639385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.060682 (E_RNA)
where:
Base-Base interactions energy: -191.200
where: short stacking energy: -89.728
Base-Backbone interact. energy: -0.209
local terms energy: -109.651231
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -20.276
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -19.178
Dist. restrs. and SS energy: 5.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -215.260775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.260775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.363311 (E_RNA)
where:
Base-Base interactions energy: -119.950
where: short stacking energy: -60.988
Base-Backbone interact. energy: -0.594
local terms energy: -100.818810
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -22.252
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -544.766877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.287900 (E_RNA)
where:
Base-Base interactions energy: -374.225
where: short stacking energy: -178.523
Base-Backbone interact. energy: -0.215
local terms energy: -176.848084
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -36.617
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -55.072
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -544.036792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.036792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.816377 (E_RNA)
where:
Base-Base interactions energy: -390.926
where: short stacking energy: -159.394
Base-Backbone interact. energy: 0.110
local terms energy: -161.000563
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -45.981
Dist. restrs. and SS energy: 7.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -488.359614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.359614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.302738 (E_RNA)
where:
Base-Base interactions energy: -334.937
where: short stacking energy: -139.606
Base-Backbone interact. energy: -0.642
local terms energy: -160.723166
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -34.536
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -36.174
Dist. restrs. and SS energy: 7.943 (S_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: 42
Temperature: 1.050000
Total energy: -473.361537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.361537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.942929 (E_RNA)
where:
Base-Base interactions energy: -325.018
where: short stacking energy: -135.871
Base-Backbone interact. energy: -0.242
local terms energy: -154.683706
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -37.501
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -38.520
Dist. restrs. and SS energy: 6.581 (S_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: 42
Temperature: 1.100000
Total energy: -451.239544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.814570 (E_RNA)
where:
Base-Base interactions energy: -300.040
where: short stacking energy: -138.746
Base-Backbone interact. energy: -0.189
local terms energy: -157.586318
where:
bonds (distance) C4'-P energy: -34.013
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -37.280
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -40.159
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -385.624613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.624613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.764118 (E_RNA)
where:
Base-Base interactions energy: -244.684
where: short stacking energy: -99.499
Base-Backbone interact. energy: -1.448
local terms energy: -144.632285
where:
bonds (distance) C4'-P energy: -33.484
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -25.686
Dist. restrs. and SS energy: 5.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -335.954483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.954483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.584484 (E_RNA)
where:
Base-Base interactions energy: -206.720
where: short stacking energy: -90.718
Base-Backbone interact. energy: -0.473
local terms energy: -135.391186
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -35.663
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -25.112
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -296.637397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.637397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.843795 (E_RNA)
where:
Base-Base interactions energy: -173.671
where: short stacking energy: -88.997
Base-Backbone interact. energy: -0.265
local terms energy: -128.907726
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -20.031
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -243.204213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.204213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.259252 (E_RNA)
where:
Base-Base interactions energy: -148.422
where: short stacking energy: -65.711
Base-Backbone interact. energy: -0.964
local terms energy: -104.874001
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -8.444
tors. eta vs tors. theta energy: -15.825
Dist. restrs. and SS energy: 11.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -281.597333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.597333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.288104 (E_RNA)
where:
Base-Base interactions energy: -167.677
where: short stacking energy: -75.367
Base-Backbone interact. energy: -1.335
local terms energy: -118.275643
where:
bonds (distance) C4'-P energy: -35.250
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -16.433
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: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -550.202943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.202943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.280524 (E_RNA)
where:
Base-Base interactions energy: -381.296
where: short stacking energy: -181.521
Base-Backbone interact. energy: -0.342
local terms energy: -174.643363
where:
bonds (distance) C4'-P energy: -33.652
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -54.317
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -545.769382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.769382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.116908 (E_RNA)
where:
Base-Base interactions energy: -378.687
where: short stacking energy: -162.007
Base-Backbone interact. energy: 3.281
local terms energy: -176.711143
where:
bonds (distance) C4'-P energy: -36.295
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -486.626892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.626892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.364467 (E_RNA)
where:
Base-Base interactions energy: -317.923
where: short stacking energy: -128.391
Base-Backbone interact. energy: -0.622
local terms energy: -175.820107
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -35.662
flat angles C4'-P-C4' energy: -39.953
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -39.839
Dist. restrs. and SS energy: 7.738 (S_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: 43
Temperature: 1.050000
Total energy: -468.364227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.364227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.219996 (E_RNA)
where:
Base-Base interactions energy: -322.026
where: short stacking energy: -146.152
Base-Backbone interact. energy: -0.442
local terms energy: -150.751872
where:
bonds (distance) C4'-P energy: -35.450
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -12.072
tors. eta vs tors. theta energy: -50.204
Dist. restrs. and SS energy: 4.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -432.301358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.301358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.068606 (E_RNA)
where:
Base-Base interactions energy: -286.175
where: short stacking energy: -134.374
Base-Backbone interact. energy: -0.349
local terms energy: -152.543886
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -34.287
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -372.864535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.864535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.808341 (E_RNA)
where:
Base-Base interactions energy: -241.161
where: short stacking energy: -117.230
Base-Backbone interact. energy: -0.901
local terms energy: -137.746003
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -26.929
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -335.037916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.236230 (E_RNA)
where:
Base-Base interactions energy: -211.108
where: short stacking energy: -100.290
Base-Backbone interact. energy: 0.930
local terms energy: -134.664981
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -21.340
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -253.679172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.063976 (E_RNA)
where:
Base-Base interactions energy: -140.723
where: short stacking energy: -83.887
Base-Backbone interact. energy: 0.929
local terms energy: -121.270018
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -35.713
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -18.007
Dist. restrs. and SS energy: 7.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -232.005233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.005233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.643489 (E_RNA)
where:
Base-Base interactions energy: -129.804
where: short stacking energy: -71.075
Base-Backbone interact. energy: -0.394
local terms energy: -108.445279
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -23.259
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -9.132
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -246.407725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.536454 (E_RNA)
where:
Base-Base interactions energy: -141.091
where: short stacking energy: -62.378
Base-Backbone interact. energy: -1.238
local terms energy: -110.207023
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -12.401
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -547.978253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.557009 (E_RNA)
where:
Base-Base interactions energy: -374.194
where: short stacking energy: -163.321
Base-Backbone interact. energy: -0.038
local terms energy: -180.325491
where:
bonds (distance) C4'-P energy: -35.845
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -54.148
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -547.643803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.125049 (E_RNA)
where:
Base-Base interactions energy: -393.509
where: short stacking energy: -156.027
Base-Backbone interact. energy: 1.032
local terms energy: -161.647429
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -38.329
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 6.481 (S_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: 44
Temperature: 1.000000
Total energy: -489.570847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.570847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.115805 (E_RNA)
where:
Base-Base interactions energy: -339.041
where: short stacking energy: -143.291
Base-Backbone interact. energy: -0.428
local terms energy: -156.646755
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -35.190
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -41.413
Dist. restrs. and SS energy: 6.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -469.089113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.849420 (E_RNA)
where:
Base-Base interactions energy: -323.405
where: short stacking energy: -128.772
Base-Backbone interact. energy: 1.584
local terms energy: -155.029186
where:
bonds (distance) C4'-P energy: -36.943
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -31.517
Dist. restrs. and SS energy: 7.760 (S_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: 44
Temperature: 1.100000
Total energy: -422.346377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.346377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.540951 (E_RNA)
where:
Base-Base interactions energy: -279.122
where: short stacking energy: -138.343
Base-Backbone interact. energy: -0.570
local terms energy: -148.848493
where:
bonds (distance) C4'-P energy: -32.772
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -37.237
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -423.634530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.981659 (E_RNA)
where:
Base-Base interactions energy: -269.724
where: short stacking energy: -135.200
Base-Backbone interact. energy: 0.970
local terms energy: -161.227677
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -278.329751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.329751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.671966 (E_RNA)
where:
Base-Base interactions energy: -166.091
where: short stacking energy: -75.563
Base-Backbone interact. energy: -0.597
local terms energy: -118.984007
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -35.761
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -12.471
Dist. restrs. and SS energy: 7.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -323.408925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.408925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.710611 (E_RNA)
where:
Base-Base interactions energy: -204.869
where: short stacking energy: -87.282
Base-Backbone interact. energy: -0.507
local terms energy: -125.335328
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -18.039
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: 9, replica: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -227.702550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.702550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.571411 (E_RNA)
where:
Base-Base interactions energy: -115.917
where: short stacking energy: -62.235
Base-Backbone interact. energy: -1.997
local terms energy: -115.790900
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -21.927
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -14.769
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -226.452442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.452442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.982346 (E_RNA)
where:
Base-Base interactions energy: -124.601
where: short stacking energy: -76.651
Base-Backbone interact. energy: -0.630
local terms energy: -109.751708
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -15.239
Dist. restrs. and SS energy: 8.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -551.099274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.099274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.822759 (E_RNA)
where:
Base-Base interactions energy: -369.602
where: short stacking energy: -169.946
Base-Backbone interact. energy: -0.790
local terms energy: -188.430646
where:
bonds (distance) C4'-P energy: -35.702
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -40.981
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -53.612
Dist. restrs. and SS energy: 7.723 (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: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -541.917776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.876163 (E_RNA)
where:
Base-Base interactions energy: -375.088
where: short stacking energy: -155.601
Base-Backbone interact. energy: -0.958
local terms energy: -172.830154
where:
bonds (distance) C4'-P energy: -33.691
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -31.755
tors. eta vs tors. theta energy: -47.067
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -488.459998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.459998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.961955 (E_RNA)
where:
Base-Base interactions energy: -344.487
where: short stacking energy: -130.830
Base-Backbone interact. energy: 1.484
local terms energy: -151.959057
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -40.173
Dist. restrs. and SS energy: 6.502 (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: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -477.682009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.682009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.258225 (E_RNA)
where:
Base-Base interactions energy: -323.497
where: short stacking energy: -132.671
Base-Backbone interact. energy: -0.693
local terms energy: -161.068458
where:
bonds (distance) C4'-P energy: -37.136
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -26.710
tors. eta vs tors. theta energy: -39.050
Dist. restrs. and SS energy: 7.576 (S_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: 45
Temperature: 1.100000
Total energy: -397.851956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.851956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.948780 (E_RNA)
where:
Base-Base interactions energy: -252.824
where: short stacking energy: -122.962
Base-Backbone interact. energy: -0.402
local terms energy: -151.722565
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -31.169
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -414.201573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.201573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.397629 (E_RNA)
where:
Base-Base interactions energy: -281.181
where: short stacking energy: -116.731
Base-Backbone interact. energy: -0.292
local terms energy: -140.826418
where:
bonds (distance) C4'-P energy: -32.918
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -30.764
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -324.471080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.471080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.238425 (E_RNA)
where:
Base-Base interactions energy: -212.298
where: short stacking energy: -103.763
Base-Backbone interact. energy: 0.733
local terms energy: -119.673263
where:
bonds (distance) C4'-P energy: -18.676
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -23.371
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -345.420758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.420758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.728928 (E_RNA)
where:
Base-Base interactions energy: -213.489
where: short stacking energy: -97.066
Base-Backbone interact. energy: -0.404
local terms energy: -137.836171
where:
bonds (distance) C4'-P energy: -34.793
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -22.393
Dist. restrs. and SS energy: 6.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -292.577672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.747614 (E_RNA)
where:
Base-Base interactions energy: -170.824
where: short stacking energy: -87.122
Base-Backbone interact. energy: -0.646
local terms energy: -126.277167
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -21.227
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -196.724001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.724001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.892119 (E_RNA)
where:
Base-Base interactions energy: -115.853
where: short stacking energy: -58.918
Base-Backbone interact. energy: -1.533
local terms energy: -85.505878
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -10.323
tors. eta vs tors. theta energy: -0.276
Dist. restrs. and SS energy: 6.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -535.605389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.605389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.016467 (E_RNA)
where:
Base-Base interactions energy: -366.597
where: short stacking energy: -150.938
Base-Backbone interact. energy: -0.060
local terms energy: -176.359951
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -39.484
flat angles P-C4'-P energy: -30.585
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -547.151507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.151507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.734343 (E_RNA)
where:
Base-Base interactions energy: -380.589
where: short stacking energy: -156.513
Base-Backbone interact. energy: -0.070
local terms energy: -174.074734
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -34.917
flat angles C4'-P-C4' energy: -40.147
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -43.594
Dist. restrs. and SS energy: 7.583 (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: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -503.895462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.878725 (E_RNA)
where:
Base-Base interactions energy: -333.712
where: short stacking energy: -141.759
Base-Backbone interact. energy: -0.547
local terms energy: -177.619033
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -35.478
flat angles C4'-P-C4' energy: -39.183
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 7.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -479.301980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.301980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.334363 (E_RNA)
where:
Base-Base interactions energy: -324.513
where: short stacking energy: -138.645
Base-Backbone interact. energy: 2.880
local terms energy: -164.701173
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -50.292
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -407.803315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.803315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.715911 (E_RNA)
where:
Base-Base interactions energy: -278.761
where: short stacking energy: -130.042
Base-Backbone interact. energy: -0.228
local terms energy: -135.726886
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -31.840
Dist. restrs. and SS energy: 6.913 (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: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -408.862472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.862472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.095727 (E_RNA)
where:
Base-Base interactions energy: -266.320
where: short stacking energy: -121.804
Base-Backbone interact. energy: 1.123
local terms energy: -150.898705
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -30.202
Dist. restrs. and SS energy: 7.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -345.163228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.163228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.056157 (E_RNA)
where:
Base-Base interactions energy: -220.084
where: short stacking energy: -91.279
Base-Backbone interact. energy: -1.343
local terms energy: -130.629328
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -34.573
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -17.230
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -332.773581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.773581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.020417 (E_RNA)
where:
Base-Base interactions energy: -207.887
where: short stacking energy: -98.687
Base-Backbone interact. energy: -0.263
local terms energy: -131.870701
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -27.982
Dist. restrs. and SS energy: 7.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -280.798114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.798114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.959482 (E_RNA)
where:
Base-Base interactions energy: -159.721
where: short stacking energy: -88.061
Base-Backbone interact. energy: -0.490
local terms energy: -124.749186
where:
bonds (distance) C4'-P energy: -33.841
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -18.604
Dist. restrs. and SS energy: 4.161 (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: 7
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -271.816723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.965968 (E_RNA)
where:
Base-Base interactions energy: -156.025
where: short stacking energy: -66.509
Base-Backbone interact. energy: -0.566
local terms energy: -121.374548
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -13.614
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -536.934638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.586388 (E_RNA)
where:
Base-Base interactions energy: -364.212
where: short stacking energy: -155.626
Base-Backbone interact. energy: -0.862
local terms energy: -178.511819
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -41.104
flat angles C4'-P-C4' energy: -35.955
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 6.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -541.981087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.981087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.592257 (E_RNA)
where:
Base-Base interactions energy: -382.465
where: short stacking energy: -150.346
Base-Backbone interact. energy: -0.397
local terms energy: -166.730033
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -33.719
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 7.611 (S_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: 47
Temperature: 1.000000
Total energy: -489.247268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.247268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.332728 (E_RNA)
where:
Base-Base interactions energy: -330.953
where: short stacking energy: -134.797
Base-Backbone interact. energy: -0.305
local terms energy: -166.074590
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -35.677
flat angles P-C4'-P energy: -26.565
tors. eta vs tors. theta energy: -45.290
Dist. restrs. and SS energy: 8.085 (S_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: 47
Temperature: 1.050000
Total energy: -477.423993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.423993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.237527 (E_RNA)
where:
Base-Base interactions energy: -321.353
where: short stacking energy: -134.409
Base-Backbone interact. energy: -0.414
local terms energy: -162.470288
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -32.670
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -38.157
Dist. restrs. and SS energy: 6.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -401.331508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.976033 (E_RNA)
where:
Base-Base interactions energy: -259.387
where: short stacking energy: -121.900
Base-Backbone interact. energy: -0.908
local terms energy: -147.680902
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -37.699
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -418.436674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.436674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.051653 (E_RNA)
where:
Base-Base interactions energy: -286.509
where: short stacking energy: -124.455
Base-Backbone interact. energy: -1.120
local terms energy: -138.422261
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -29.900
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -394.284054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.284054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.469903 (E_RNA)
where:
Base-Base interactions energy: -272.933
where: short stacking energy: -126.847
Base-Backbone interact. energy: -0.227
local terms energy: -129.334030
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -34.286
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -27.710
Dist. restrs. and SS energy: 7.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -332.937018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.419005 (E_RNA)
where:
Base-Base interactions energy: -210.999
where: short stacking energy: -94.910
Base-Backbone interact. energy: -0.014
local terms energy: -129.406173
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -36.995
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -23.590
Dist. restrs. and SS energy: 7.482 (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: 10
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -278.700476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.700476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.686080 (E_RNA)
where:
Base-Base interactions energy: -181.733
where: short stacking energy: -86.186
Base-Backbone interact. energy: -0.676
local terms energy: -109.276948
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -33.861
flat angles C4'-P-C4' energy: -23.090
flat angles P-C4'-P energy: -8.683
tors. eta vs tors. theta energy: -21.477
Dist. restrs. and SS energy: 12.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -256.719175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.981008 (E_RNA)
where:
Base-Base interactions energy: -154.261
where: short stacking energy: -65.276
Base-Backbone interact. energy: 2.936
local terms energy: -112.655645
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 7.262 (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: 48
Temperature: 0.900000
Total energy: -574.571059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.571059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.321391 (E_RNA)
where:
Base-Base interactions energy: -405.633
where: short stacking energy: -178.410
Base-Backbone interact. energy: -0.289
local terms energy: -175.400062
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -38.722
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 6.750 (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: 4
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -552.928926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.954656 (E_RNA)
where:
Base-Base interactions energy: -373.552
where: short stacking energy: -162.058
Base-Backbone interact. energy: -0.541
local terms energy: -185.861544
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -36.012
flat angles C4'-P-C4' energy: -38.247
flat angles P-C4'-P energy: -27.662
tors. eta vs tors. theta energy: -54.792
Dist. restrs. and SS energy: 7.026 (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: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -493.741493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.741493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.302347 (E_RNA)
where:
Base-Base interactions energy: -337.406
where: short stacking energy: -147.217
Base-Backbone interact. energy: -0.257
local terms energy: -163.639296
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -35.712
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 7.561 (S_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: 48
Temperature: 1.050000
Total energy: -483.027097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.027097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.514156 (E_RNA)
where:
Base-Base interactions energy: -325.815
where: short stacking energy: -140.088
Base-Backbone interact. energy: -0.810
local terms energy: -162.889076
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 6.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -421.107896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.107896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.076357 (E_RNA)
where:
Base-Base interactions energy: -292.765
where: short stacking energy: -132.422
Base-Backbone interact. energy: 0.662
local terms energy: -136.973674
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 7.968 (S_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: 48
Temperature: 1.150000
Total energy: -415.105972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.108898 (E_RNA)
where:
Base-Base interactions energy: -275.813
where: short stacking energy: -122.981
Base-Backbone interact. energy: -0.113
local terms energy: -145.902740
where:
bonds (distance) C4'-P energy: -33.969
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -23.811
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -30.071
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -377.643843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.486222 (E_RNA)
where:
Base-Base interactions energy: -247.291
where: short stacking energy: -110.719
Base-Backbone interact. energy: 0.479
local terms energy: -137.673971
where:
bonds (distance) C4'-P energy: -34.407
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -24.434
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -316.951276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.489138 (E_RNA)
where:
Base-Base interactions energy: -191.038
where: short stacking energy: -102.091
Base-Backbone interact. energy: -0.393
local terms energy: -131.058148
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -33.976
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -265.777757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.777757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.745474 (E_RNA)
where:
Base-Base interactions energy: -178.029
where: short stacking energy: -90.544
Base-Backbone interact. energy: 2.246
local terms energy: -96.961982
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -18.648
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -9.937
tors. eta vs tors. theta energy: -10.367
Dist. restrs. and SS energy: 6.968 (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: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -282.396410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.128478 (E_RNA)
where:
Base-Base interactions energy: -174.289
where: short stacking energy: -95.252
Base-Backbone interact. energy: -0.428
local terms energy: -116.411170
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -14.639
tors. eta vs tors. theta energy: -19.857
Dist. restrs. and SS energy: 8.732 (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: 49
Temperature: 0.900000
Total energy: -565.953669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.953669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.062196 (E_RNA)
where:
Base-Base interactions energy: -393.513
where: short stacking energy: -164.846
Base-Backbone interact. energy: -0.361
local terms energy: -179.187825
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -40.467
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -48.764
Dist. restrs. and SS energy: 7.109 (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: 4
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -541.095868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.095868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.237632 (E_RNA)
where:
Base-Base interactions energy: -354.921
where: short stacking energy: -166.334
Base-Backbone interact. energy: -0.948
local terms energy: -192.369327
where:
bonds (distance) C4'-P energy: -38.439
bonds (distance) P-C4' energy: -38.620
flat angles C4'-P-C4' energy: -38.933
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 7.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -497.553059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.553059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.579158 (E_RNA)
where:
Base-Base interactions energy: -330.054
where: short stacking energy: -152.337
Base-Backbone interact. energy: -0.701
local terms energy: -173.824786
where:
bonds (distance) C4'-P energy: -33.502
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -46.756
Dist. restrs. and SS energy: 7.026 (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: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -486.001766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.001766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.205588 (E_RNA)
where:
Base-Base interactions energy: -331.974
where: short stacking energy: -152.660
Base-Backbone interact. energy: -0.816
local terms energy: -159.416060
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -44.544
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -458.750994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.750994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.948369 (E_RNA)
where:
Base-Base interactions energy: -306.123
where: short stacking energy: -138.500
Base-Backbone interact. energy: -0.780
local terms energy: -160.004768
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 7.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -385.965877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.965877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.988756 (E_RNA)
where:
Base-Base interactions energy: -259.137
where: short stacking energy: -109.370
Base-Backbone interact. energy: -0.372
local terms energy: -134.676587
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -30.189
Dist. restrs. and SS energy: 7.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -395.310743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.004052 (E_RNA)
where:
Base-Base interactions energy: -269.508
where: short stacking energy: -127.028
Base-Backbone interact. energy: -0.391
local terms energy: -132.104521
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -34.863
Dist. restrs. and SS energy: 6.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -330.746811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.477567 (E_RNA)
where:
Base-Base interactions energy: -218.875
where: short stacking energy: -107.188
Base-Backbone interact. energy: 0.694
local terms energy: -119.296404
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -24.517
Dist. restrs. and SS energy: 6.731 (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: 49
Temperature: 1.300000
Total energy: -278.041410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.041410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.914780 (E_RNA)
where:
Base-Base interactions energy: -169.454
where: short stacking energy: -86.950
Base-Backbone interact. energy: -1.439
local terms energy: -115.021340
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -15.372
tors. eta vs tors. theta energy: -19.189
Dist. restrs. and SS energy: 7.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -268.083162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.083162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.154895 (E_RNA)
where:
Base-Base interactions energy: -170.925
where: short stacking energy: -82.367
Base-Backbone interact. energy: -0.561
local terms energy: -103.668919
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -12.198
Dist. restrs. and SS energy: 7.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -559.943795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.943795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.606555 (E_RNA)
where:
Base-Base interactions energy: -406.766
where: short stacking energy: -175.179
Base-Backbone interact. energy: -0.426
local terms energy: -159.414607
where:
bonds (distance) C4'-P energy: -29.606
bonds (distance) P-C4' energy: -32.625
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -536.239848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.213076 (E_RNA)
where:
Base-Base interactions energy: -367.732
where: short stacking energy: -161.940
Base-Backbone interact. energy: -0.024
local terms energy: -175.457128
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -36.269
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -52.688
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -493.563641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.563641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.361917 (E_RNA)
where:
Base-Base interactions energy: -335.093
where: short stacking energy: -143.586
Base-Backbone interact. energy: -0.211
local terms energy: -165.057729
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -41.876
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 6.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -477.335513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.335513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.168576 (E_RNA)
where:
Base-Base interactions energy: -324.340
where: short stacking energy: -137.199
Base-Backbone interact. energy: -0.865
local terms energy: -159.514176
where:
bonds (distance) C4'-P energy: -33.428
bonds (distance) P-C4' energy: -41.065
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -16.392
tors. eta vs tors. theta energy: -42.799
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -479.865782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.865782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.105335 (E_RNA)
where:
Base-Base interactions energy: -313.894
where: short stacking energy: -147.638
Base-Backbone interact. energy: -0.135
local terms energy: -173.076511
where:
bonds (distance) C4'-P energy: -35.105
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -43.510
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -410.437917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.909717 (E_RNA)
where:
Base-Base interactions energy: -280.896
where: short stacking energy: -113.830
Base-Backbone interact. energy: -1.715
local terms energy: -135.299002
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -31.866
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -25.885
Dist. restrs. and SS energy: 7.472 (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: 50
Temperature: 1.200000
Total energy: -409.031693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.031693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.672677 (E_RNA)
where:
Base-Base interactions energy: -276.682
where: short stacking energy: -124.431
Base-Backbone interact. energy: 0.546
local terms energy: -139.537442
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -32.252
Dist. restrs. and SS energy: 6.641 (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: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -312.917595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.917595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.551271 (E_RNA)
where:
Base-Base interactions energy: -194.766
where: short stacking energy: -84.009
Base-Backbone interact. energy: -0.475
local terms energy: -126.466347
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -16.617
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -283.715307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.715307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.739120 (E_RNA)
where:
Base-Base interactions energy: -170.440
where: short stacking energy: -79.689
Base-Backbone interact. energy: -0.749
local terms energy: -119.550154
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -35.337
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -18.251
Dist. restrs. and SS energy: 7.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -236.031407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.031407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.084563 (E_RNA)
where:
Base-Base interactions energy: -133.820
where: short stacking energy: -63.789
Base-Backbone interact. energy: -0.489
local terms energy: -109.775379
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -24.724
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -7.664
Dist. restrs. and SS energy: 8.053 (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: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -568.355603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.355603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.025752 (E_RNA)
where:
Base-Base interactions energy: -389.939
where: short stacking energy: -165.147
Base-Backbone interact. energy: -0.562
local terms energy: -184.524722
where:
bonds (distance) C4'-P energy: -37.614
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 6.670 (S_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: 51
Temperature: 0.950000
Total energy: -518.240131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.877481 (E_RNA)
where:
Base-Base interactions energy: -355.849
where: short stacking energy: -145.791
Base-Backbone interact. energy: 1.404
local terms energy: -171.433451
where:
bonds (distance) C4'-P energy: -36.382
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -35.167
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 7.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -530.986033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.986033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.914516 (E_RNA)
where:
Base-Base interactions energy: -359.249
where: short stacking energy: -158.078
Base-Backbone interact. energy: -0.255
local terms energy: -178.410544
where:
bonds (distance) C4'-P energy: -30.664
bonds (distance) P-C4' energy: -36.571
flat angles C4'-P-C4' energy: -36.814
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -54.683
Dist. restrs. and SS energy: 6.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -463.060809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.639820 (E_RNA)
where:
Base-Base interactions energy: -311.460
where: short stacking energy: -145.466
Base-Backbone interact. energy: -1.491
local terms energy: -156.687978
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -35.531
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -33.906
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -479.277108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.302283 (E_RNA)
where:
Base-Base interactions energy: -335.998
where: short stacking energy: -130.464
Base-Backbone interact. energy: -1.135
local terms energy: -149.169235
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -15.427
tors. eta vs tors. theta energy: -35.801
Dist. restrs. and SS energy: 7.025 (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: 51
Temperature: 1.150000
Total energy: -428.565815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.621057 (E_RNA)
where:
Base-Base interactions energy: -289.512
where: short stacking energy: -120.515
Base-Backbone interact. energy: -1.134
local terms energy: -143.975235
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -23.577
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -38.908
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -394.869404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.555838 (E_RNA)
where:
Base-Base interactions energy: -260.174
where: short stacking energy: -131.052
Base-Backbone interact. energy: -1.559
local terms energy: -138.823633
where:
bonds (distance) C4'-P energy: -20.345
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -20.446
tors. eta vs tors. theta energy: -35.486
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -337.749529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.749529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.066605 (E_RNA)
where:
Base-Base interactions energy: -203.772
where: short stacking energy: -103.522
Base-Backbone interact. energy: 1.224
local terms energy: -142.519330
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -39.597
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -25.800
Dist. restrs. and SS energy: 7.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -302.028224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.028224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.020033 (E_RNA)
where:
Base-Base interactions energy: -204.927
where: short stacking energy: -91.180
Base-Backbone interact. energy: -0.022
local terms energy: -104.071356
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -20.370
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -20.615
Dist. restrs. and SS energy: 6.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -242.603863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.116745 (E_RNA)
where:
Base-Base interactions energy: -132.508
where: short stacking energy: -64.669
Base-Backbone interact. energy: 0.033
local terms energy: -116.641850
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -18.357
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -569.459835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.256676 (E_RNA)
where:
Base-Base interactions energy: -394.815
where: short stacking energy: -159.624
Base-Backbone interact. energy: -0.122
local terms energy: -182.319714
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -35.089
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -27.727
tors. eta vs tors. theta energy: -50.964
Dist. restrs. and SS energy: 7.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -523.981142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.500802 (E_RNA)
where:
Base-Base interactions energy: -372.386
where: short stacking energy: -148.451
Base-Backbone interact. energy: 2.090
local terms energy: -161.203933
where:
bonds (distance) C4'-P energy: -33.993
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -39.312
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -528.345302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.345302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.955728 (E_RNA)
where:
Base-Base interactions energy: -362.814
where: short stacking energy: -163.810
Base-Backbone interact. energy: -0.056
local terms energy: -172.085794
where:
bonds (distance) C4'-P energy: -30.372
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -36.303
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -49.209
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -461.990461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.990461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.637085 (E_RNA)
where:
Base-Base interactions energy: -300.482
where: short stacking energy: -145.220
Base-Backbone interact. energy: 1.412
local terms energy: -170.567022
where:
bonds (distance) C4'-P energy: -35.301
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 7.647 (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: 1
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -481.882142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.711509 (E_RNA)
where:
Base-Base interactions energy: -330.710
where: short stacking energy: -145.069
Base-Backbone interact. energy: -0.226
local terms energy: -157.775782
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -44.504
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -436.980304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.980304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.390967 (E_RNA)
where:
Base-Base interactions energy: -312.749
where: short stacking energy: -130.533
Base-Backbone interact. energy: -1.170
local terms energy: -130.472828
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -29.514
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -412.691596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.691596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.395994 (E_RNA)
where:
Base-Base interactions energy: -271.488
where: short stacking energy: -124.134
Base-Backbone interact. energy: -0.946
local terms energy: -146.961956
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -36.256
Dist. restrs. and SS energy: 6.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -301.911911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.911911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.824232 (E_RNA)
where:
Base-Base interactions energy: -178.542
where: short stacking energy: -88.435
Base-Backbone interact. energy: -0.535
local terms energy: -131.747709
where:
bonds (distance) C4'-P energy: -29.917
bonds (distance) P-C4' energy: -37.395
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -20.109
Dist. restrs. and SS energy: 8.912 (S_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: 52
Temperature: 1.300000
Total energy: -294.601262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.601262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.503281 (E_RNA)
where:
Base-Base interactions energy: -193.887
where: short stacking energy: -94.907
Base-Backbone interact. energy: 1.714
local terms energy: -111.006748
where:
bonds (distance) C4'-P energy: -20.994
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -15.885
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -246.592722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.561286 (E_RNA)
where:
Base-Base interactions energy: -149.811
where: short stacking energy: -64.707
Base-Backbone interact. energy: 0.575
local terms energy: -105.324826
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -7.400
Dist. restrs. and SS energy: 7.969 (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: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -565.939614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.939614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.885937 (E_RNA)
where:
Base-Base interactions energy: -394.985
where: short stacking energy: -167.462
Base-Backbone interact. energy: -1.130
local terms energy: -175.771540
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 5.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -509.984031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.932070 (E_RNA)
where:
Base-Base interactions energy: -345.916
where: short stacking energy: -153.720
Base-Backbone interact. energy: -0.106
local terms energy: -172.910088
where:
bonds (distance) C4'-P energy: -37.911
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -46.136
Dist. restrs. and SS energy: 8.948 (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: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -517.798405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.798405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.694692 (E_RNA)
where:
Base-Base interactions energy: -349.349
where: short stacking energy: -153.333
Base-Backbone interact. energy: -0.635
local terms energy: -173.710712
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -37.543
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -51.704
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -507.541434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.541434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.043975 (E_RNA)
where:
Base-Base interactions energy: -341.584
where: short stacking energy: -144.080
Base-Backbone interact. energy: -0.321
local terms energy: -173.682369
where:
bonds (distance) C4'-P energy: -35.524
bonds (distance) P-C4' energy: -34.365
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -43.772
Dist. restrs. and SS energy: 7.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -459.300115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.796660 (E_RNA)
where:
Base-Base interactions energy: -302.295
where: short stacking energy: -153.472
Base-Backbone interact. energy: 2.028
local terms energy: -166.248034
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -39.370
flat angles C4'-P-C4' energy: -37.809
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -41.717
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -437.937450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.937450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.370536 (E_RNA)
where:
Base-Base interactions energy: -291.485
where: short stacking energy: -120.562
Base-Backbone interact. energy: 2.534
local terms energy: -156.727516
where:
bonds (distance) C4'-P energy: -34.080
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -33.413
Dist. restrs. and SS energy: 7.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -406.397384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.397384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.118187 (E_RNA)
where:
Base-Base interactions energy: -263.093
where: short stacking energy: -122.908
Base-Backbone interact. energy: -0.243
local terms energy: -149.781875
where:
bonds (distance) C4'-P energy: -35.493
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -31.110
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -317.688264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.688264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.892502 (E_RNA)
where:
Base-Base interactions energy: -201.049
where: short stacking energy: -96.913
Base-Backbone interact. energy: -1.031
local terms energy: -122.812611
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -29.542
flat angles C4'-P-C4' energy: -19.957
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -28.274
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -268.154806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.548893 (E_RNA)
where:
Base-Base interactions energy: -155.115
where: short stacking energy: -71.160
Base-Backbone interact. energy: -0.729
local terms energy: -118.704564
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -8.445
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -225.485247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.346573 (E_RNA)
where:
Base-Base interactions energy: -118.340
where: short stacking energy: -72.374
Base-Backbone interact. energy: -1.498
local terms energy: -114.508012
where:
bonds (distance) C4'-P energy: -34.950
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -9.778
tors. eta vs tors. theta energy: -12.259
Dist. restrs. and SS energy: 8.861 (S_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: -565.668904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.447262 (E_RNA)
where:
Base-Base interactions energy: -403.622
where: short stacking energy: -167.438
Base-Backbone interact. energy: -0.396
local terms energy: -168.429493
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -33.378
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 6.778 (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: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -508.272262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.272262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.089986 (E_RNA)
where:
Base-Base interactions energy: -340.390
where: short stacking energy: -139.958
Base-Backbone interact. energy: -0.590
local terms energy: -175.109974
where:
bonds (distance) C4'-P energy: -37.159
bonds (distance) P-C4' energy: -35.859
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -504.350966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.350966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.810481 (E_RNA)
where:
Base-Base interactions energy: -337.771
where: short stacking energy: -149.472
Base-Backbone interact. energy: -0.143
local terms energy: -173.749841
where:
bonds (distance) C4'-P energy: -33.495
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -39.142
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -522.363622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.363622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.889147 (E_RNA)
where:
Base-Base interactions energy: -354.408
where: short stacking energy: -165.812
Base-Backbone interact. energy: -0.074
local terms energy: -174.407580
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -40.392
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -49.094
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -445.935278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.257263 (E_RNA)
where:
Base-Base interactions energy: -295.990
where: short stacking energy: -123.444
Base-Backbone interact. energy: -0.249
local terms energy: -157.017821
where:
bonds (distance) C4'-P energy: -31.425
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -39.765
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -441.221112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.221112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.359415 (E_RNA)
where:
Base-Base interactions energy: -285.881
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.280
local terms energy: -163.198697
where:
bonds (distance) C4'-P energy: -33.167
bonds (distance) P-C4' energy: -33.148
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 8.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -392.199182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.199182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.700100 (E_RNA)
where:
Base-Base interactions energy: -256.379
where: short stacking energy: -126.308
Base-Backbone interact. energy: -0.795
local terms energy: -141.525851
where:
bonds (distance) C4'-P energy: -32.222
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -36.350
Dist. restrs. and SS energy: 6.501 (S_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: 54
Temperature: 1.250000
Total energy: -317.768745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.807188 (E_RNA)
where:
Base-Base interactions energy: -189.767
where: short stacking energy: -94.899
Base-Backbone interact. energy: -1.197
local terms energy: -132.843192
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -21.823
Dist. restrs. and SS energy: 6.038 (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: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -240.189260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.189260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.775792 (E_RNA)
where:
Base-Base interactions energy: -152.735
where: short stacking energy: -68.993
Base-Backbone interact. energy: -0.581
local terms energy: -95.459389
where:
bonds (distance) C4'-P energy: -14.428
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -13.661
Dist. restrs. and SS energy: 8.587 (S_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: 54
Temperature: 1.350000
Total energy: -236.961021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.961021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.587976 (E_RNA)
where:
Base-Base interactions energy: -134.875
where: short stacking energy: -70.893
Base-Backbone interact. energy: -1.516
local terms energy: -107.197230
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -22.021
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -12.765
Dist. restrs. and SS energy: 6.627 (S_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: -574.006204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.006204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.255796 (E_RNA)
where:
Base-Base interactions energy: -411.320
where: short stacking energy: -162.941
Base-Backbone interact. energy: -0.977
local terms energy: -168.958865
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -49.106
Dist. restrs. and SS energy: 7.250 (S_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: 55
Temperature: 0.950000
Total energy: -519.409648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.409648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.877784 (E_RNA)
where:
Base-Base interactions energy: -353.431
where: short stacking energy: -165.831
Base-Backbone interact. energy: 1.094
local terms energy: -173.568339
where:
bonds (distance) C4'-P energy: -35.271
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -510.136754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.550430 (E_RNA)
where:
Base-Base interactions energy: -341.994
where: short stacking energy: -147.698
Base-Backbone interact. energy: -0.201
local terms energy: -176.356272
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -37.832
flat angles C4'-P-C4' energy: -38.268
flat angles P-C4'-P energy: -27.627
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 8.414 (S_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: -509.505947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.505947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.593967 (E_RNA)
where:
Base-Base interactions energy: -350.989
where: short stacking energy: -147.151
Base-Backbone interact. energy: -0.008
local terms energy: -165.597030
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -428.521612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.521612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.190648 (E_RNA)
where:
Base-Base interactions energy: -282.488
where: short stacking energy: -128.446
Base-Backbone interact. energy: -0.503
local terms energy: -152.199780
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -35.519
flat angles C4'-P-C4' energy: -33.629
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -38.000
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -451.121566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.121566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.417529 (E_RNA)
where:
Base-Base interactions energy: -304.155
where: short stacking energy: -142.118
Base-Backbone interact. energy: -0.403
local terms energy: -153.859516
where:
bonds (distance) C4'-P energy: -33.016
bonds (distance) P-C4' energy: -25.816
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -44.141
Dist. restrs. and SS energy: 7.296 (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: 55
Temperature: 1.200000
Total energy: -379.717635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.736039 (E_RNA)
where:
Base-Base interactions energy: -243.219
where: short stacking energy: -101.725
Base-Backbone interact. energy: 0.992
local terms energy: -143.509438
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -28.641
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -303.989017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.989017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.926537 (E_RNA)
where:
Base-Base interactions energy: -172.063
where: short stacking energy: -97.219
Base-Backbone interact. energy: -0.649
local terms energy: -137.215036
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -24.570
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -221.276635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.276635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.168440 (E_RNA)
where:
Base-Base interactions energy: -116.247
where: short stacking energy: -65.014
Base-Backbone interact. energy: 0.697
local terms energy: -115.618046
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -31.137
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -8.895
Dist. restrs. and SS energy: 9.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -224.130055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.130055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.614028 (E_RNA)
where:
Base-Base interactions energy: -148.317
where: short stacking energy: -79.196
Base-Backbone interact. energy: -1.825
local terms energy: -83.472224
where:
bonds (distance) C4'-P energy: -11.192
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -14.161
tors. eta vs tors. theta energy: -6.673
Dist. restrs. and SS energy: 9.484 (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: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -553.798471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.798471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.545655 (E_RNA)
where:
Base-Base interactions energy: -386.766
where: short stacking energy: -162.193
Base-Backbone interact. energy: -0.592
local terms energy: -175.187226
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -41.415
flat angles C4'-P-C4' energy: -37.700
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -45.114
Dist. restrs. and SS energy: 8.747 (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: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -513.724989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.371052 (E_RNA)
where:
Base-Base interactions energy: -358.705
where: short stacking energy: -150.224
Base-Backbone interact. energy: -0.549
local terms energy: -161.117651
where:
bonds (distance) C4'-P energy: -37.347
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -526.590724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.590724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.052360 (E_RNA)
where:
Base-Base interactions energy: -355.768
where: short stacking energy: -156.377
Base-Backbone interact. energy: -0.184
local terms energy: -177.100740
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -36.026
flat angles C4'-P-C4' energy: -37.713
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 6.462 (S_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: 56
Temperature: 1.050000
Total energy: -487.614699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.608522 (E_RNA)
where:
Base-Base interactions energy: -324.768
where: short stacking energy: -137.683
Base-Backbone interact. energy: 0.532
local terms energy: -171.372677
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 7.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -426.370368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.370368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.673064 (E_RNA)
where:
Base-Base interactions energy: -263.331
where: short stacking energy: -113.522
Base-Backbone interact. energy: 0.097
local terms energy: -171.046758
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -38.105
flat angles C4'-P-C4' energy: -37.625
flat angles P-C4'-P energy: -27.575
tors. eta vs tors. theta energy: -35.151
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -437.619672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.038439 (E_RNA)
where:
Base-Base interactions energy: -285.498
where: short stacking energy: -125.395
Base-Backbone interact. energy: -0.330
local terms energy: -158.211194
where:
bonds (distance) C4'-P energy: -33.757
bonds (distance) P-C4' energy: -35.250
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -34.014
Dist. restrs. and SS energy: 6.419 (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: 6
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -388.015858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.015858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.805472 (E_RNA)
where:
Base-Base interactions energy: -258.405
where: short stacking energy: -112.617
Base-Backbone interact. energy: -0.078
local terms energy: -136.322930
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -22.299
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -35.393
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -317.814146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.814146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.933744 (E_RNA)
where:
Base-Base interactions energy: -198.239
where: short stacking energy: -97.723
Base-Backbone interact. energy: -0.191
local terms energy: -126.503982
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -22.731
Dist. restrs. and SS energy: 7.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -243.259463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.259463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.453975 (E_RNA)
where:
Base-Base interactions energy: -141.379
where: short stacking energy: -62.809
Base-Backbone interact. energy: -0.493
local terms energy: -111.581520
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -15.529
Dist. restrs. and SS energy: 10.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -217.627661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.627661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.005193 (E_RNA)
where:
Base-Base interactions energy: -124.524
where: short stacking energy: -71.031
Base-Backbone interact. energy: -0.516
local terms energy: -102.964934
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -23.790
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -2.770
Dist. restrs. and SS energy: 10.378 (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: 57
Temperature: 0.900000
Total energy: -567.704506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.448480 (E_RNA)
where:
Base-Base interactions energy: -397.425
where: short stacking energy: -163.647
Base-Backbone interact. energy: -0.383
local terms energy: -177.640972
where:
bonds (distance) C4'-P energy: -35.682
bonds (distance) P-C4' energy: -34.711
flat angles C4'-P-C4' energy: -33.814
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 7.744 (S_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: 57
Temperature: 0.950000
Total energy: -524.123628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.123628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.818668 (E_RNA)
where:
Base-Base interactions energy: -344.862
where: short stacking energy: -152.103
Base-Backbone interact. energy: -0.168
local terms energy: -185.789514
where:
bonds (distance) C4'-P energy: -37.268
bonds (distance) P-C4' energy: -36.410
flat angles C4'-P-C4' energy: -36.931
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -522.938954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.080100 (E_RNA)
where:
Base-Base interactions energy: -370.953
where: short stacking energy: -145.289
Base-Backbone interact. energy: 0.008
local terms energy: -158.135198
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -35.249
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -38.264
Dist. restrs. and SS energy: 6.141 (S_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: 57
Temperature: 1.050000
Total energy: -507.025734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.025734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.515918 (E_RNA)
where:
Base-Base interactions energy: -340.410
where: short stacking energy: -142.051
Base-Backbone interact. energy: 1.010
local terms energy: -175.115555
where:
bonds (distance) C4'-P energy: -36.729
bonds (distance) P-C4' energy: -37.065
flat angles C4'-P-C4' energy: -37.652
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -39.477
Dist. restrs. and SS energy: 7.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -437.170517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.170517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.668732 (E_RNA)
where:
Base-Base interactions energy: -291.730
where: short stacking energy: -120.866
Base-Backbone interact. energy: -0.068
local terms energy: -152.870748
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -37.739
flat angles C4'-P-C4' energy: -35.519
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -39.341
Dist. restrs. and SS energy: 7.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -461.962668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.506697 (E_RNA)
where:
Base-Base interactions energy: -309.118
where: short stacking energy: -141.567
Base-Backbone interact. energy: -1.046
local terms energy: -158.342977
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 6.544 (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: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -384.288497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.288497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.327596 (E_RNA)
where:
Base-Base interactions energy: -254.099
where: short stacking energy: -115.677
Base-Backbone interact. energy: -0.339
local terms energy: -135.889209
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -33.999
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -24.499
Dist. restrs. and SS energy: 6.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -265.825078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.825078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.291265 (E_RNA)
where:
Base-Base interactions energy: -164.477
where: short stacking energy: -69.177
Base-Backbone interact. energy: -0.496
local terms energy: -115.317985
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -14.014
Dist. restrs. and SS energy: 14.466 (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: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -292.069969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.455305 (E_RNA)
where:
Base-Base interactions energy: -175.763
where: short stacking energy: -83.446
Base-Backbone interact. energy: 2.890
local terms energy: -125.582384
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -22.188
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -200.256446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.369943 (E_RNA)
where:
Base-Base interactions energy: -101.326
where: short stacking energy: -54.771
Base-Backbone interact. energy: -0.419
local terms energy: -107.624858
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -35.515
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -14.327
tors. eta vs tors. theta energy: -8.501
Dist. restrs. and SS energy: 9.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -551.809007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.809007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.869876 (E_RNA)
where:
Base-Base interactions energy: -388.833
where: short stacking energy: -153.968
Base-Backbone interact. energy: -0.007
local terms energy: -170.029647
where:
bonds (distance) C4'-P energy: -33.506
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -43.871
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: 2, replica: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -543.805570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.531937 (E_RNA)
where:
Base-Base interactions energy: -359.706
where: short stacking energy: -155.880
Base-Backbone interact. energy: -0.279
local terms energy: -190.546773
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -38.528
flat angles C4'-P-C4' energy: -39.142
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -56.379
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -491.545925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.545925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.176022 (E_RNA)
where:
Base-Base interactions energy: -328.672
where: short stacking energy: -156.672
Base-Backbone interact. energy: -0.015
local terms energy: -169.489058
where:
bonds (distance) C4'-P energy: -34.990
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -36.824
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -45.528
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -498.336613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.336613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.227400 (E_RNA)
where:
Base-Base interactions energy: -341.547
where: short stacking energy: -144.894
Base-Backbone interact. energy: -0.484
local terms energy: -164.196168
where:
bonds (distance) C4'-P energy: -35.437
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -39.854
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -37.818
Dist. restrs. and SS energy: 7.891 (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: 8
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -476.227676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.227676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.433653 (E_RNA)
where:
Base-Base interactions energy: -325.220
where: short stacking energy: -153.662
Base-Backbone interact. energy: -1.195
local terms energy: -156.018504
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -44.356
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -444.794519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.794519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.374209 (E_RNA)
where:
Base-Base interactions energy: -292.755
where: short stacking energy: -127.177
Base-Backbone interact. energy: -0.016
local terms energy: -157.603663
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -389.605391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.331482 (E_RNA)
where:
Base-Base interactions energy: -267.761
where: short stacking energy: -123.526
Base-Backbone interact. energy: 0.909
local terms energy: -130.480102
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -32.091
Dist. restrs. and SS energy: 7.726 (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: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -260.701294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.701294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.124167 (E_RNA)
where:
Base-Base interactions energy: -160.810
where: short stacking energy: -77.099
Base-Backbone interact. energy: 0.897
local terms energy: -113.211942
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -16.481
Dist. restrs. and SS energy: 12.423 (S_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: 58
Temperature: 1.300000
Total energy: -312.415196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.415196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.868957 (E_RNA)
where:
Base-Base interactions energy: -187.313
where: short stacking energy: -88.308
Base-Backbone interact. energy: -0.483
local terms energy: -131.072947
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -23.640
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -26.347
Dist. restrs. and SS energy: 6.454 (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: 58
Temperature: 1.350000
Total energy: -173.475209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.475209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.680401 (E_RNA)
where:
Base-Base interactions energy: -79.278
where: short stacking energy: -58.158
Base-Backbone interact. energy: -1.348
local terms energy: -104.054178
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -12.130
Dist. restrs. and SS energy: 11.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -544.180500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.180500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.833051 (E_RNA)
where:
Base-Base interactions energy: -382.385
where: short stacking energy: -159.509
Base-Backbone interact. energy: -0.718
local terms energy: -168.730144
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -35.980
flat angles C4'-P-C4' energy: -37.486
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -42.354
Dist. restrs. and SS energy: 7.653 (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: 4
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -517.426814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.426814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.926496 (E_RNA)
where:
Base-Base interactions energy: -357.516
where: short stacking energy: -150.572
Base-Backbone interact. energy: -0.229
local terms energy: -166.181471
where:
bonds (distance) C4'-P energy: -35.990
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -473.728141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.728141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.633086 (E_RNA)
where:
Base-Base interactions energy: -320.270
where: short stacking energy: -135.614
Base-Backbone interact. energy: 0.008
local terms energy: -161.371199
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -34.609
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 7.905 (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: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -509.899016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.899016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.662734 (E_RNA)
where:
Base-Base interactions energy: -336.086
where: short stacking energy: -142.306
Base-Backbone interact. energy: -0.360
local terms energy: -179.607524
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -41.757
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -49.837
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -458.118652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.118652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.792651 (E_RNA)
where:
Base-Base interactions energy: -304.612
where: short stacking energy: -139.216
Base-Backbone interact. energy: 0.432
local terms energy: -160.612577
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -31.491
flat angles C4'-P-C4' energy: -37.019
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -41.858
Dist. restrs. and SS energy: 6.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -410.283966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.283966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.252442 (E_RNA)
where:
Base-Base interactions energy: -268.921
where: short stacking energy: -114.959
Base-Backbone interact. energy: 0.465
local terms energy: -148.796743
where:
bonds (distance) C4'-P energy: -34.903
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -32.166
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -439.148223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.148223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.765050 (E_RNA)
where:
Base-Base interactions energy: -301.331
where: short stacking energy: -133.864
Base-Backbone interact. energy: -1.432
local terms energy: -144.001247
where:
bonds (distance) C4'-P energy: -27.881
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 7.617 (S_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: 59
Temperature: 1.250000
Total energy: -326.694769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.107339 (E_RNA)
where:
Base-Base interactions energy: -205.230
where: short stacking energy: -97.493
Base-Backbone interact. energy: -0.878
local terms energy: -126.998748
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -24.324
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -24.621
Dist. restrs. and SS energy: 6.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -255.965371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.965371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.282317 (E_RNA)
where:
Base-Base interactions energy: -138.045
where: short stacking energy: -70.865
Base-Backbone interact. energy: -0.479
local terms energy: -125.759186
where:
bonds (distance) C4'-P energy: -34.977
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -22.350
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 8.317 (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: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -247.514080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.514080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.455153 (E_RNA)
where:
Base-Base interactions energy: -146.223
where: short stacking energy: -72.436
Base-Backbone interact. energy: 0.027
local terms energy: -109.258971
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -14.913
Dist. restrs. and SS energy: 7.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -551.514372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.514372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.970774 (E_RNA)
where:
Base-Base interactions energy: -392.742
where: short stacking energy: -162.312
Base-Backbone interact. energy: 0.135
local terms energy: -166.363186
where:
bonds (distance) C4'-P energy: -34.308
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -36.339
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -40.857
Dist. restrs. and SS energy: 7.456 (S_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: 60
Temperature: 0.950000
Total energy: -531.043184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.043184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.915157 (E_RNA)
where:
Base-Base interactions energy: -361.907
where: short stacking energy: -162.216
Base-Backbone interact. energy: -0.504
local terms energy: -174.504129
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -36.025
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -50.955
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -499.672428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.553052 (E_RNA)
where:
Base-Base interactions energy: -344.338
where: short stacking energy: -152.675
Base-Backbone interact. energy: 1.100
local terms energy: -163.314741
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -37.010
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -42.512
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -488.203497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.203497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.746280 (E_RNA)
where:
Base-Base interactions energy: -336.008
where: short stacking energy: -159.540
Base-Backbone interact. energy: -0.689
local terms energy: -158.049186
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -36.725
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 6.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -420.519879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.059594 (E_RNA)
where:
Base-Base interactions energy: -277.460
where: short stacking energy: -137.870
Base-Backbone interact. energy: -0.501
local terms energy: -149.691940
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -37.722
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -35.255
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -434.384548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.384548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.508171 (E_RNA)
where:
Base-Base interactions energy: -293.065
where: short stacking energy: -128.443
Base-Backbone interact. energy: -1.360
local terms energy: -146.083302
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -38.494
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -426.178207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.178207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.145871 (E_RNA)
where:
Base-Base interactions energy: -286.567
where: short stacking energy: -125.734
Base-Backbone interact. energy: 2.777
local terms energy: -148.356011
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -337.278935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.278935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.161992 (E_RNA)
where:
Base-Base interactions energy: -209.542
where: short stacking energy: -110.874
Base-Backbone interact. energy: -0.089
local terms energy: -133.530541
where:
bonds (distance) C4'-P energy: -34.730
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -22.095
Dist. restrs. and SS energy: 5.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -250.199931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.199931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.980168 (E_RNA)
where:
Base-Base interactions energy: -128.411
where: short stacking energy: -65.964
Base-Backbone interact. energy: -1.328
local terms energy: -131.241261
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -13.169
Dist. restrs. and SS energy: 10.780 (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: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -188.324859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.324859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.917752 (E_RNA)
where:
Base-Base interactions energy: -88.600
where: short stacking energy: -53.956
Base-Backbone interact. energy: -0.385
local terms energy: -107.932735
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -29.929
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -17.427
tors. eta vs tors. theta energy: -6.330
Dist. restrs. and SS energy: 8.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -547.833440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.638982 (E_RNA)
where:
Base-Base interactions energy: -388.948
where: short stacking energy: -158.284
Base-Backbone interact. energy: -0.747
local terms energy: -164.944180
where:
bonds (distance) C4'-P energy: -32.463
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -35.342
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -43.288
Dist. restrs. and SS energy: 6.806 (S_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: 61
Temperature: 0.950000
Total energy: -510.286658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.491517 (E_RNA)
where:
Base-Base interactions energy: -355.322
where: short stacking energy: -155.453
Base-Backbone interact. energy: -0.261
local terms energy: -163.885270
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -35.839
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -537.892484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.892484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606612 (E_RNA)
where:
Base-Base interactions energy: -367.433
where: short stacking energy: -171.789
Base-Backbone interact. energy: -0.846
local terms energy: -177.328252
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -41.506
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -50.975
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -500.740675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.740675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.870127 (E_RNA)
where:
Base-Base interactions energy: -333.903
where: short stacking energy: -151.380
Base-Backbone interact. energy: -0.342
local terms energy: -173.625210
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -37.431
flat angles C4'-P-C4' energy: -34.215
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 7.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -423.140278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.156958 (E_RNA)
where:
Base-Base interactions energy: -275.602
where: short stacking energy: -131.505
Base-Backbone interact. energy: -0.061
local terms energy: -154.902778
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -34.074
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -33.155
Dist. restrs. and SS energy: 6.017 (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: 8
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -426.439863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.170754 (E_RNA)
where:
Base-Base interactions energy: -292.801
where: short stacking energy: -117.673
Base-Backbone interact. energy: -1.078
local terms energy: -138.291952
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -31.969
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -406.232366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.232366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.442319 (E_RNA)
where:
Base-Base interactions energy: -268.462
where: short stacking energy: -130.685
Base-Backbone interact. energy: -0.555
local terms energy: -143.424641
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -36.829
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -31.665
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -341.200601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.200601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.069061 (E_RNA)
where:
Base-Base interactions energy: -220.463
where: short stacking energy: -87.604
Base-Backbone interact. energy: 0.216
local terms energy: -128.822443
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -19.266
Dist. restrs. and SS energy: 7.868 (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: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -239.265532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.265532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.139288 (E_RNA)
where:
Base-Base interactions energy: -129.820
where: short stacking energy: -69.412
Base-Backbone interact. energy: -0.981
local terms energy: -116.337865
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -12.854
Dist. restrs. and SS energy: 7.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -201.386206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.386206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.781261 (E_RNA)
where:
Base-Base interactions energy: -103.208
where: short stacking energy: -56.913
Base-Backbone interact. energy: 0.989
local terms energy: -105.562297
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -2.425
Dist. restrs. and SS energy: 6.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -560.322200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.322200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.369111 (E_RNA)
where:
Base-Base interactions energy: -398.458
where: short stacking energy: -165.892
Base-Backbone interact. energy: -0.774
local terms energy: -169.137440
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -38.535
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -44.370
Dist. restrs. and SS energy: 8.047 (S_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: 62
Temperature: 0.950000
Total energy: -508.242258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.106419 (E_RNA)
where:
Base-Base interactions energy: -345.981
where: short stacking energy: -154.038
Base-Backbone interact. energy: -1.037
local terms energy: -168.088615
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -35.341
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -536.229476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.252960 (E_RNA)
where:
Base-Base interactions energy: -371.430
where: short stacking energy: -158.440
Base-Backbone interact. energy: -0.123
local terms energy: -170.700028
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -36.361
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -30.665
tors. eta vs tors. theta energy: -48.472
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -495.225768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.331767 (E_RNA)
where:
Base-Base interactions energy: -333.000
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.902
local terms energy: -168.430605
where:
bonds (distance) C4'-P energy: -32.028
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -44.889
Dist. restrs. and SS energy: 7.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -403.564510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.460717 (E_RNA)
where:
Base-Base interactions energy: -253.410
where: short stacking energy: -126.083
Base-Backbone interact. energy: -0.087
local terms energy: -156.963516
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -32.004
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -37.805
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -416.637789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.842245 (E_RNA)
where:
Base-Base interactions energy: -274.077
where: short stacking energy: -132.324
Base-Backbone interact. energy: -0.618
local terms energy: -148.146728
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -410.165153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.722034 (E_RNA)
where:
Base-Base interactions energy: -270.246
where: short stacking energy: -123.015
Base-Backbone interact. energy: -0.521
local terms energy: -145.955567
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -29.571
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -35.741
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -347.072701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.072701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.782913 (E_RNA)
where:
Base-Base interactions energy: -228.522
where: short stacking energy: -102.517
Base-Backbone interact. energy: 1.199
local terms energy: -126.459978
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -23.034
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -252.722768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.109231 (E_RNA)
where:
Base-Base interactions energy: -154.114
where: short stacking energy: -79.772
Base-Backbone interact. energy: 0.835
local terms energy: -107.830076
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -24.171
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -13.300
Dist. restrs. and SS energy: 8.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -228.793591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.793591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.215709 (E_RNA)
where:
Base-Base interactions energy: -127.813
where: short stacking energy: -69.347
Base-Backbone interact. energy: -0.803
local terms energy: -110.599977
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -11.452
Dist. restrs. and SS energy: 10.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -568.462281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.462281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.086926 (E_RNA)
where:
Base-Base interactions energy: -400.364
where: short stacking energy: -168.444
Base-Backbone interact. energy: -0.525
local terms energy: -175.198328
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -38.982
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 7.625 (S_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: 63
Temperature: 0.950000
Total energy: -544.780486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.628211 (E_RNA)
where:
Base-Base interactions energy: -370.695
where: short stacking energy: -168.135
Base-Backbone interact. energy: -0.369
local terms energy: -180.564691
where:
bonds (distance) C4'-P energy: -33.473
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -43.651
flat angles P-C4'-P energy: -28.029
tors. eta vs tors. theta energy: -51.798
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -487.825667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.911265 (E_RNA)
where:
Base-Base interactions energy: -321.425
where: short stacking energy: -145.684
Base-Backbone interact. energy: -0.699
local terms energy: -172.787297
where:
bonds (distance) C4'-P energy: -36.347
bonds (distance) P-C4' energy: -36.706
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -45.965
Dist. restrs. and SS energy: 7.086 (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: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -523.027944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.906911 (E_RNA)
where:
Base-Base interactions energy: -346.796
where: short stacking energy: -151.898
Base-Backbone interact. energy: 0.166
local terms energy: -184.276753
where:
bonds (distance) C4'-P energy: -33.303
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -40.369
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -50.419
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: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -408.536268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.536268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.046312 (E_RNA)
where:
Base-Base interactions energy: -263.816
where: short stacking energy: -123.408
Base-Backbone interact. energy: -1.168
local terms energy: -150.062777
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -37.331
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -28.899
Dist. restrs. and SS energy: 6.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -425.791340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.791340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.841539 (E_RNA)
where:
Base-Base interactions energy: -275.113
where: short stacking energy: -126.679
Base-Backbone interact. energy: -0.616
local terms energy: -157.113022
where:
bonds (distance) C4'-P energy: -33.037
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -32.484
Dist. restrs. and SS energy: 7.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -392.970649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.970649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.004127 (E_RNA)
where:
Base-Base interactions energy: -252.613
where: short stacking energy: -128.443
Base-Backbone interact. energy: -0.891
local terms energy: -149.500138
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 10.033 (S_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: 63
Temperature: 1.250000
Total energy: -342.556316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.556316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.388989 (E_RNA)
where:
Base-Base interactions energy: -224.645
where: short stacking energy: -101.454
Base-Backbone interact. energy: -0.263
local terms energy: -124.480190
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -24.186
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -248.770397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.770397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.407500 (E_RNA)
where:
Base-Base interactions energy: -142.113
where: short stacking energy: -74.482
Base-Backbone interact. energy: -1.090
local terms energy: -117.204671
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -13.710
tors. eta vs tors. theta energy: -20.407
Dist. restrs. and SS energy: 11.637 (S_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: 63
Temperature: 1.350000
Total energy: -190.212935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.212935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.971530 (E_RNA)
where:
Base-Base interactions energy: -96.832
where: short stacking energy: -58.106
Base-Backbone interact. energy: -0.387
local terms energy: -100.715884
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -0.841
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -577.202215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.202215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.752822 (E_RNA)
where:
Base-Base interactions energy: -404.107
where: short stacking energy: -172.966
Base-Backbone interact. energy: -0.874
local terms energy: -179.771882
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -38.149
flat angles P-C4'-P energy: -28.617
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 7.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -555.292240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.292240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.571820 (E_RNA)
where:
Base-Base interactions energy: -392.773
where: short stacking energy: -169.868
Base-Backbone interact. energy: 3.471
local terms energy: -173.269982
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -53.529
Dist. restrs. and SS energy: 7.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -529.355480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.005861 (E_RNA)
where:
Base-Base interactions energy: -361.924
where: short stacking energy: -172.139
Base-Backbone interact. energy: -0.152
local terms energy: -173.929471
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 6.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -478.893143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.893143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.139051 (E_RNA)
where:
Base-Base interactions energy: -332.759
where: short stacking energy: -142.787
Base-Backbone interact. energy: 1.062
local terms energy: -154.442860
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -37.297
Dist. restrs. and SS energy: 7.246 (S_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: 64
Temperature: 1.100000
Total energy: -455.012774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.012774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.484589 (E_RNA)
where:
Base-Base interactions energy: -316.376
where: short stacking energy: -127.820
Base-Backbone interact. energy: -1.261
local terms energy: -142.847625
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -409.882439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.213393 (E_RNA)
where:
Base-Base interactions energy: -271.513
where: short stacking energy: -114.669
Base-Backbone interact. energy: -0.807
local terms energy: -143.893184
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -34.420
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -359.816594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.816594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.780702 (E_RNA)
where:
Base-Base interactions energy: -224.693
where: short stacking energy: -100.244
Base-Backbone interact. energy: -0.705
local terms energy: -140.382338
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -36.235
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -27.139
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -333.716780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.716780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.556361 (E_RNA)
where:
Base-Base interactions energy: -201.970
where: short stacking energy: -100.581
Base-Backbone interact. energy: -0.062
local terms energy: -139.524413
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -36.692
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -27.198
tors. eta vs tors. theta energy: -26.158
Dist. restrs. and SS energy: 7.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -275.621708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.621708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.142829 (E_RNA)
where:
Base-Base interactions energy: -168.110
where: short stacking energy: -72.189
Base-Backbone interact. energy: -1.449
local terms energy: -117.583699
where:
bonds (distance) C4'-P energy: -32.300
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -14.139
Dist. restrs. and SS energy: 11.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -202.079411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.079411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.623908 (E_RNA)
where:
Base-Base interactions energy: -111.001
where: short stacking energy: -68.037
Base-Backbone interact. energy: -0.777
local terms energy: -100.846174
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -3.159
Dist. restrs. and SS energy: 10.544 (S_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: -566.918112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.791043 (E_RNA)
where:
Base-Base interactions energy: -396.615
where: short stacking energy: -160.579
Base-Backbone interact. energy: 0.038
local terms energy: -178.214498
where:
bonds (distance) C4'-P energy: -35.361
bonds (distance) P-C4' energy: -35.957
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 7.873 (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: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -548.769290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.769290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.522984 (E_RNA)
where:
Base-Base interactions energy: -371.891
where: short stacking energy: -161.211
Base-Backbone interact. energy: -0.195
local terms energy: -183.437380
where:
bonds (distance) C4'-P energy: -34.048
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -40.379
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -56.308
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -541.587991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.587991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.581604 (E_RNA)
where:
Base-Base interactions energy: -371.583
where: short stacking energy: -162.651
Base-Backbone interact. energy: -0.009
local terms energy: -176.792657
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -35.675
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -28.342
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -487.118578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.865546 (E_RNA)
where:
Base-Base interactions energy: -333.700
where: short stacking energy: -151.447
Base-Backbone interact. energy: -0.772
local terms energy: -160.393511
where:
bonds (distance) C4'-P energy: -27.963
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -35.104
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -39.961
Dist. restrs. and SS energy: 7.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -483.889544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.889544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.339462 (E_RNA)
where:
Base-Base interactions energy: -327.394
where: short stacking energy: -144.488
Base-Backbone interact. energy: -0.414
local terms energy: -161.531780
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -37.256
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -44.781
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -402.552742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.552742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.648765 (E_RNA)
where:
Base-Base interactions energy: -251.684
where: short stacking energy: -117.852
Base-Backbone interact. energy: -0.550
local terms energy: -156.415348
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -36.291
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -37.909
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -389.381085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.381085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.597567 (E_RNA)
where:
Base-Base interactions energy: -245.058
where: short stacking energy: -116.326
Base-Backbone interact. energy: 0.055
local terms energy: -151.594518
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -34.582
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -34.583
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -303.597002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.597002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.566496 (E_RNA)
where:
Base-Base interactions energy: -182.049
where: short stacking energy: -89.921
Base-Backbone interact. energy: -0.219
local terms energy: -127.298770
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -17.715
Dist. restrs. and SS energy: 5.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -272.019964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.019964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.205165 (E_RNA)
where:
Base-Base interactions energy: -158.585
where: short stacking energy: -75.091
Base-Backbone interact. energy: -0.368
local terms energy: -125.252854
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -19.057
Dist. restrs. and SS energy: 12.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -204.275309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.275309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.803108 (E_RNA)
where:
Base-Base interactions energy: -111.739
where: short stacking energy: -66.320
Base-Backbone interact. energy: -1.341
local terms energy: -97.509704
where:
bonds (distance) C4'-P energy: -31.160
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -8.425
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -567.636248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.636248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.473120 (E_RNA)
where:
Base-Base interactions energy: -388.255
where: short stacking energy: -174.584
Base-Backbone interact. energy: -0.004
local terms energy: -187.214847
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -38.198
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -55.770
Dist. restrs. and SS energy: 7.837 (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: 3
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -562.102482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.102482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.876554 (E_RNA)
where:
Base-Base interactions energy: -393.701
where: short stacking energy: -167.101
Base-Backbone interact. energy: -0.089
local terms energy: -176.086507
where:
bonds (distance) C4'-P energy: -37.204
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -37.290
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -51.514
Dist. restrs. and SS energy: 7.774 (S_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: 66
Temperature: 1.000000
Total energy: -553.156753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.172266 (E_RNA)
where:
Base-Base interactions energy: -385.461
where: short stacking energy: -169.766
Base-Backbone interact. energy: -0.153
local terms energy: -174.557956
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 7.016 (S_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: 66
Temperature: 1.050000
Total energy: -464.621746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.975681 (E_RNA)
where:
Base-Base interactions energy: -301.763
where: short stacking energy: -129.765
Base-Backbone interact. energy: -0.315
local terms energy: -169.079017
where:
bonds (distance) C4'-P energy: -37.712
bonds (distance) P-C4' energy: -33.115
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -37.600
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -398.636479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.636479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.206729 (E_RNA)
where:
Base-Base interactions energy: -250.905
where: short stacking energy: -112.838
Base-Backbone interact. energy: -1.270
local terms energy: -153.031768
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -31.306
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -27.896
tors. eta vs tors. theta energy: -35.119
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -438.851125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.851125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.766749 (E_RNA)
where:
Base-Base interactions energy: -301.738
where: short stacking energy: -129.296
Base-Backbone interact. energy: -0.235
local terms energy: -143.794407
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -37.740
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -32.467
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -370.368531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.451132 (E_RNA)
where:
Base-Base interactions energy: -233.421
where: short stacking energy: -109.725
Base-Backbone interact. energy: -0.314
local terms energy: -144.716071
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -35.604
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -30.160
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -359.144493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.144493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.918915 (E_RNA)
where:
Base-Base interactions energy: -219.065
where: short stacking energy: -102.577
Base-Backbone interact. energy: -0.620
local terms energy: -146.233421
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -31.066
Dist. restrs. and SS energy: 6.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -292.213009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.522026 (E_RNA)
where:
Base-Base interactions energy: -176.056
where: short stacking energy: -76.681
Base-Backbone interact. energy: -0.038
local terms energy: -123.428471
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -39.947
flat angles C4'-P-C4' energy: -23.436
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -17.393
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -192.962313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.962313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.274613 (E_RNA)
where:
Base-Base interactions energy: -97.934
where: short stacking energy: -50.844
Base-Backbone interact. energy: 0.084
local terms energy: -109.425213
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -24.850
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -3.683
Dist. restrs. and SS energy: 14.312 (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: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -559.494549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.494549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.513078 (E_RNA)
where:
Base-Base interactions energy: -380.849
where: short stacking energy: -163.208
Base-Backbone interact. energy: 0.434
local terms energy: -186.098514
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -37.682
flat angles C4'-P-C4' energy: -39.924
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -51.787
Dist. restrs. and SS energy: 7.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -551.028028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.028028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.592953 (E_RNA)
where:
Base-Base interactions energy: -390.312
where: short stacking energy: -164.768
Base-Backbone interact. energy: -0.217
local terms energy: -168.064216
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -551.131960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.968218 (E_RNA)
where:
Base-Base interactions energy: -378.091
where: short stacking energy: -160.575
Base-Backbone interact. energy: -1.041
local terms energy: -178.836989
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -37.805
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -428.170956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.170956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.363072 (E_RNA)
where:
Base-Base interactions energy: -279.755
where: short stacking energy: -120.927
Base-Backbone interact. energy: -1.260
local terms energy: -153.804948
where:
bonds (distance) C4'-P energy: -33.033
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -32.365
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -472.791991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.791991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.910121 (E_RNA)
where:
Base-Base interactions energy: -327.827
where: short stacking energy: -138.946
Base-Backbone interact. energy: -0.425
local terms energy: -151.657372
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -37.993
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -37.857
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -393.780457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.252505 (E_RNA)
where:
Base-Base interactions energy: -249.664
where: short stacking energy: -120.517
Base-Backbone interact. energy: 0.541
local terms energy: -152.129101
where:
bonds (distance) C4'-P energy: -33.527
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -30.940
Dist. restrs. and SS energy: 7.472 (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: 5
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -406.491851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.491851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.735497 (E_RNA)
where:
Base-Base interactions energy: -278.656
where: short stacking energy: -112.708
Base-Backbone interact. energy: 0.137
local terms energy: -135.217066
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -35.943
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -27.999
Dist. restrs. and SS energy: 7.244 (S_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: 67
Temperature: 1.250000
Total energy: -347.209338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.209338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.977766 (E_RNA)
where:
Base-Base interactions energy: -214.448
where: short stacking energy: -96.760
Base-Backbone interact. energy: -0.349
local terms energy: -138.181629
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -20.980
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -317.956281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.956281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.932841 (E_RNA)
where:
Base-Base interactions energy: -186.735
where: short stacking energy: -91.812
Base-Backbone interact. energy: 0.505
local terms energy: -140.703054
where:
bonds (distance) C4'-P energy: -33.349
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -25.983
Dist. restrs. and SS energy: 8.977 (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: 67
Temperature: 1.350000
Total energy: -187.043031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.043031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.875617 (E_RNA)
where:
Base-Base interactions energy: -84.312
where: short stacking energy: -45.831
Base-Backbone interact. energy: -0.152
local terms energy: -109.411428
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -32.998
flat angles C4'-P-C4' energy: -24.122
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -15.187
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -545.007545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.007545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.404473 (E_RNA)
where:
Base-Base interactions energy: -375.757
where: short stacking energy: -162.098
Base-Backbone interact. energy: 0.307
local terms energy: -176.953591
where:
bonds (distance) C4'-P energy: -33.299
bonds (distance) P-C4' energy: -34.896
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -27.137
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 7.397 (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: 68
Temperature: 0.950000
Total energy: -547.839044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.183746 (E_RNA)
where:
Base-Base interactions energy: -369.274
where: short stacking energy: -159.842
Base-Backbone interact. energy: -0.184
local terms energy: -184.725748
where:
bonds (distance) C4'-P energy: -36.981
bonds (distance) P-C4' energy: -39.918
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -540.850371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.850371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.249252 (E_RNA)
where:
Base-Base interactions energy: -376.449
where: short stacking energy: -147.858
Base-Backbone interact. energy: -1.246
local terms energy: -169.554834
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -35.377
flat angles C4'-P-C4' energy: -36.953
flat angles P-C4'-P energy: -27.193
tors. eta vs tors. theta energy: -39.395
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: 4, replica: 8
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -437.793290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.793290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.981785 (E_RNA)
where:
Base-Base interactions energy: -288.827
where: short stacking energy: -139.547
Base-Backbone interact. energy: -0.348
local terms energy: -156.767027
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -449.206380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.206380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.882333 (E_RNA)
where:
Base-Base interactions energy: -308.379
where: short stacking energy: -131.933
Base-Backbone interact. energy: -0.022
local terms energy: -151.851020
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -39.224
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -401.952837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.779585 (E_RNA)
where:
Base-Base interactions energy: -270.405
where: short stacking energy: -125.215
Base-Backbone interact. energy: -0.657
local terms energy: -135.777085
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -27.413
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -428.456609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.456609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.544946 (E_RNA)
where:
Base-Base interactions energy: -284.917
where: short stacking energy: -122.280
Base-Backbone interact. energy: -0.085
local terms energy: -150.542901
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -37.209
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -328.454677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.454677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.122972 (E_RNA)
where:
Base-Base interactions energy: -197.928
where: short stacking energy: -76.520
Base-Backbone interact. energy: 0.465
local terms energy: -137.659597
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -15.905
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -309.876722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.876722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.588534 (E_RNA)
where:
Base-Base interactions energy: -188.083
where: short stacking energy: -102.508
Base-Backbone interact. energy: -0.948
local terms energy: -128.558220
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -28.304
Dist. restrs. and SS energy: 7.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -191.960314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.524477 (E_RNA)
where:
Base-Base interactions energy: -103.568
where: short stacking energy: -69.691
Base-Backbone interact. energy: 1.146
local terms energy: -100.102442
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -36.507
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -6.913
Dist. restrs. and SS energy: 10.564 (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: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -539.901596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.901596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.480819 (E_RNA)
where:
Base-Base interactions energy: -364.453
where: short stacking energy: -159.750
Base-Backbone interact. energy: 1.458
local terms energy: -184.485963
where:
bonds (distance) C4'-P energy: -32.103
bonds (distance) P-C4' energy: -37.546
flat angles C4'-P-C4' energy: -37.785
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -51.218
Dist. restrs. and SS energy: 7.579 (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: 3
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -552.627592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.627592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.727529 (E_RNA)
where:
Base-Base interactions energy: -388.141
where: short stacking energy: -161.727
Base-Backbone interact. energy: -0.444
local terms energy: -171.142602
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -528.974224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.974224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.965747 (E_RNA)
where:
Base-Base interactions energy: -361.508
where: short stacking energy: -153.218
Base-Backbone interact. energy: -0.435
local terms energy: -174.023145
where:
bonds (distance) C4'-P energy: -36.925
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 6.992 (S_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: 69
Temperature: 1.050000
Total energy: -445.077397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.077397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.945797 (E_RNA)
where:
Base-Base interactions energy: -291.007
where: short stacking energy: -131.163
Base-Backbone interact. energy: -0.098
local terms energy: -159.841010
where:
bonds (distance) C4'-P energy: -34.254
bonds (distance) P-C4' energy: -36.380
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -36.143
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -441.634473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.823551 (E_RNA)
where:
Base-Base interactions energy: -289.892
where: short stacking energy: -145.411
Base-Backbone interact. energy: -0.041
local terms energy: -157.890958
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -39.817
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -440.543031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.543031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.301116 (E_RNA)
where:
Base-Base interactions energy: -299.901
where: short stacking energy: -137.721
Base-Backbone interact. energy: -0.318
local terms energy: -148.082167
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -41.919
Dist. restrs. and SS energy: 7.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -395.966188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.966188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.439587 (E_RNA)
where:
Base-Base interactions energy: -256.206
where: short stacking energy: -113.688
Base-Backbone interact. energy: -0.403
local terms energy: -145.830434
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 6.473 (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: 10
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -340.970593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.970593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.313910 (E_RNA)
where:
Base-Base interactions energy: -224.560
where: short stacking energy: -99.295
Base-Backbone interact. energy: -0.280
local terms energy: -122.473225
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -34.481
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -21.405
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -314.512955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.512955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.901206 (E_RNA)
where:
Base-Base interactions energy: -198.698
where: short stacking energy: -95.848
Base-Backbone interact. energy: 1.747
local terms energy: -129.950890
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -21.662
Dist. restrs. and SS energy: 12.388 (S_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: 69
Temperature: 1.350000
Total energy: -209.315222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.937556 (E_RNA)
where:
Base-Base interactions energy: -99.261
where: short stacking energy: -51.894
Base-Backbone interact. energy: -0.902
local terms energy: -114.774370
where:
bonds (distance) C4'-P energy: -31.862
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -24.689
flat angles P-C4'-P energy: -17.304
tors. eta vs tors. theta energy: -9.430
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -562.602241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.413394 (E_RNA)
where:
Base-Base interactions energy: -393.135
where: short stacking energy: -161.352
Base-Backbone interact. energy: -0.186
local terms energy: -176.092482
where:
bonds (distance) C4'-P energy: -35.216
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -36.991
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -43.891
Dist. restrs. and SS energy: 6.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -541.032096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.032096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.069822 (E_RNA)
where:
Base-Base interactions energy: -369.712
where: short stacking energy: -161.699
Base-Backbone interact. energy: -0.250
local terms energy: -178.108533
where:
bonds (distance) C4'-P energy: -36.542
bonds (distance) P-C4' energy: -33.993
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -56.227
Dist. restrs. and SS energy: 7.038 (S_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: 70
Temperature: 1.000000
Total energy: -550.282013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.282013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.706507 (E_RNA)
where:
Base-Base interactions energy: -390.708
where: short stacking energy: -170.827
Base-Backbone interact. energy: -0.633
local terms energy: -165.365345
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -56.839
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -450.980121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.980121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.073686 (E_RNA)
where:
Base-Base interactions energy: -299.975
where: short stacking energy: -132.795
Base-Backbone interact. energy: -0.300
local terms energy: -157.926044
where:
bonds (distance) C4'-P energy: -34.043
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -40.534
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -456.721035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.521317 (E_RNA)
where:
Base-Base interactions energy: -304.277
where: short stacking energy: -144.818
Base-Backbone interact. energy: -0.492
local terms energy: -158.752085
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -29.683
tors. eta vs tors. theta energy: -41.657
Dist. restrs. and SS energy: 6.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -419.756116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.756116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.113755 (E_RNA)
where:
Base-Base interactions energy: -275.277
where: short stacking energy: -115.704
Base-Backbone interact. energy: -0.047
local terms energy: -150.828399
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -36.210
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -39.688
Dist. restrs. and SS energy: 5.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -388.726698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.910503 (E_RNA)
where:
Base-Base interactions energy: -256.026
where: short stacking energy: -106.740
Base-Backbone interact. energy: 0.154
local terms energy: -140.037904
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -38.249
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -26.899
Dist. restrs. and SS energy: 7.184 (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: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -358.909072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.909072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.128007 (E_RNA)
where:
Base-Base interactions energy: -236.786
where: short stacking energy: -96.162
Base-Backbone interact. energy: -0.569
local terms energy: -126.773473
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -29.245
Dist. restrs. and SS energy: 5.219 (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: 9
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -360.750622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.322093 (E_RNA)
where:
Base-Base interactions energy: -248.757
where: short stacking energy: -114.834
Base-Backbone interact. energy: -0.724
local terms energy: -117.841244
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -24.719
Dist. restrs. and SS energy: 6.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -201.031045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.913433 (E_RNA)
where:
Base-Base interactions energy: -102.492
where: short stacking energy: -42.099
Base-Backbone interact. energy: -0.400
local terms energy: -105.022034
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: 6.647
Dist. restrs. and SS energy: 6.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -565.368999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.368999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.853171 (E_RNA)
where:
Base-Base interactions energy: -391.200
where: short stacking energy: -164.085
Base-Backbone interact. energy: -1.095
local terms energy: -180.557462
where:
bonds (distance) C4'-P energy: -32.450
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -37.780
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 7.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -541.425990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.425990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.125990 (E_RNA)
where:
Base-Base interactions energy: -382.181
where: short stacking energy: -164.775
Base-Backbone interact. energy: -0.134
local terms energy: -165.810873
where:
bonds (distance) C4'-P energy: -32.905
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -49.524
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -560.237624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.237624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.156559 (E_RNA)
where:
Base-Base interactions energy: -401.165
where: short stacking energy: -166.132
Base-Backbone interact. energy: -0.784
local terms energy: -165.207246
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -51.105
Dist. restrs. and SS energy: 6.919 (S_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: 71
Temperature: 1.050000
Total energy: -458.616304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.616304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.722689 (E_RNA)
where:
Base-Base interactions energy: -308.571
where: short stacking energy: -145.957
Base-Backbone interact. energy: 2.230
local terms energy: -158.456161
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -446.598786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.208727 (E_RNA)
where:
Base-Base interactions energy: -300.897
where: short stacking energy: -133.683
Base-Backbone interact. energy: 0.932
local terms energy: -155.425080
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -33.110
flat angles C4'-P-C4' energy: -38.831
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -40.659
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -422.107697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.107697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.064326 (E_RNA)
where:
Base-Base interactions energy: -263.866
where: short stacking energy: -123.887
Base-Backbone interact. energy: 1.599
local terms energy: -166.797713
where:
bonds (distance) C4'-P energy: -36.111
bonds (distance) P-C4' energy: -36.646
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -36.219
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -421.592480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.592480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.421162 (E_RNA)
where:
Base-Base interactions energy: -280.475
where: short stacking energy: -127.490
Base-Backbone interact. energy: 0.164
local terms energy: -148.110188
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -421.305730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.305730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.911092 (E_RNA)
where:
Base-Base interactions energy: -289.573
where: short stacking energy: -134.166
Base-Backbone interact. energy: -0.169
local terms energy: -138.168558
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 6.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -363.301050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.301050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.061224 (E_RNA)
where:
Base-Base interactions energy: -250.776
where: short stacking energy: -105.086
Base-Backbone interact. energy: 0.468
local terms energy: -118.752592
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -30.496
Dist. restrs. and SS energy: 5.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -191.167660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.167660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.932236 (E_RNA)
where:
Base-Base interactions energy: -107.480
where: short stacking energy: -45.978
Base-Backbone interact. energy: -0.865
local terms energy: -93.587029
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -24.241
flat angles P-C4'-P energy: -3.508
tors. eta vs tors. theta energy: -3.581
Dist. restrs. and SS energy: 10.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -580.395797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.395797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.531076 (E_RNA)
where:
Base-Base interactions energy: -408.276
where: short stacking energy: -171.001
Base-Backbone interact. energy: -0.923
local terms energy: -179.332379
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -39.750
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -30.503
tors. eta vs tors. theta energy: -47.487
Dist. restrs. and SS energy: 8.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -529.407453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.294373 (E_RNA)
where:
Base-Base interactions energy: -365.205
where: short stacking energy: -156.166
Base-Backbone interact. energy: -0.114
local terms energy: -170.976058
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -27.592
tors. eta vs tors. theta energy: -53.579
Dist. restrs. and SS energy: 6.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -546.371459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.371459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.557955 (E_RNA)
where:
Base-Base interactions energy: -380.982
where: short stacking energy: -162.953
Base-Backbone interact. energy: -0.745
local terms energy: -171.830470
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -53.377
Dist. restrs. and SS energy: 7.186 (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: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -465.867928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.867928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.710101 (E_RNA)
where:
Base-Base interactions energy: -299.278
where: short stacking energy: -141.737
Base-Backbone interact. energy: -0.366
local terms energy: -172.066162
where:
bonds (distance) C4'-P energy: -35.684
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -28.134
tors. eta vs tors. theta energy: -44.563
Dist. restrs. and SS energy: 5.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -450.507687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.507687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.627548 (E_RNA)
where:
Base-Base interactions energy: -299.307
where: short stacking energy: -140.717
Base-Backbone interact. energy: -0.254
local terms energy: -157.066482
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -36.586
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -38.718
Dist. restrs. and SS energy: 6.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -424.493531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.493531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.895350 (E_RNA)
where:
Base-Base interactions energy: -291.969
where: short stacking energy: -125.492
Base-Backbone interact. energy: -0.482
local terms energy: -140.744160
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -8.652
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -413.807564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.907310 (E_RNA)
where:
Base-Base interactions energy: -259.428
where: short stacking energy: -124.516
Base-Backbone interact. energy: -0.200
local terms energy: -161.278923
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -29.905
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -371.683431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.683431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.198718 (E_RNA)
where:
Base-Base interactions energy: -229.381
where: short stacking energy: -102.433
Base-Backbone interact. energy: -0.278
local terms energy: -149.990619
where:
bonds (distance) C4'-P energy: -32.893
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 7.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -356.364879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.364879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.875119 (E_RNA)
where:
Base-Base interactions energy: -240.905
where: short stacking energy: -105.502
Base-Backbone interact. energy: 1.141
local terms energy: -124.110934
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -26.833
Dist. restrs. and SS energy: 7.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -174.284408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.909204 (E_RNA)
where:
Base-Base interactions energy: -98.413
where: short stacking energy: -45.202
Base-Backbone interact. energy: -1.151
local terms energy: -87.345614
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -2.929
Dist. restrs. and SS energy: 12.625 (S_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: -568.559598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.559598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.394840 (E_RNA)
where:
Base-Base interactions energy: -402.296
where: short stacking energy: -164.971
Base-Backbone interact. energy: -1.033
local terms energy: -172.065479
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -36.657
flat angles C4'-P-C4' energy: -38.512
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -45.638
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -549.772837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.772837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.690225 (E_RNA)
where:
Base-Base interactions energy: -376.378
where: short stacking energy: -169.891
Base-Backbone interact. energy: -0.048
local terms energy: -180.263949
where:
bonds (distance) C4'-P energy: -32.832
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -52.541
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -530.341957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.341957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.486291 (E_RNA)
where:
Base-Base interactions energy: -351.932
where: short stacking energy: -155.933
Base-Backbone interact. energy: -0.786
local terms energy: -183.768265
where:
bonds (distance) C4'-P energy: -37.277
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -28.963
tors. eta vs tors. theta energy: -51.375
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -454.210677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.210677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.572801 (E_RNA)
where:
Base-Base interactions energy: -290.258
where: short stacking energy: -127.057
Base-Backbone interact. energy: -0.467
local terms energy: -170.005713
where:
bonds (distance) C4'-P energy: -32.290
bonds (distance) P-C4' energy: -38.952
flat angles C4'-P-C4' energy: -37.434
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -34.570
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -456.709313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.709313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.693016 (E_RNA)
where:
Base-Base interactions energy: -294.702
where: short stacking energy: -143.332
Base-Backbone interact. energy: -0.463
local terms energy: -167.527677
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -37.000
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -444.420843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.420843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.758233 (E_RNA)
where:
Base-Base interactions energy: -294.215
where: short stacking energy: -132.394
Base-Backbone interact. energy: 0.974
local terms energy: -157.516705
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -32.507
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -37.300
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -387.688856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.675540 (E_RNA)
where:
Base-Base interactions energy: -246.177
where: short stacking energy: -103.941
Base-Backbone interact. energy: -0.404
local terms energy: -148.094297
where:
bonds (distance) C4'-P energy: -33.200
bonds (distance) P-C4' energy: -35.028
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -27.812
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -391.196220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.840269 (E_RNA)
where:
Base-Base interactions energy: -253.721
where: short stacking energy: -115.988
Base-Backbone interact. energy: -0.069
local terms energy: -145.049948
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -29.000
Dist. restrs. and SS energy: 7.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -324.135057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.135057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.406192 (E_RNA)
where:
Base-Base interactions energy: -196.639
where: short stacking energy: -87.629
Base-Backbone interact. energy: -0.799
local terms energy: -131.967768
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -18.183
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: 10, replica: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -228.224749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.194182 (E_RNA)
where:
Base-Base interactions energy: -131.570
where: short stacking energy: -68.774
Base-Backbone interact. energy: -0.248
local terms energy: -108.376900
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -24.826
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -5.830
Dist. restrs. and SS energy: 11.969 (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: 4
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -567.725664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.725664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.188244 (E_RNA)
where:
Base-Base interactions energy: -387.423
where: short stacking energy: -180.680
Base-Backbone interact. energy: -0.014
local terms energy: -186.751413
where:
bonds (distance) C4'-P energy: -34.541
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -38.892
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -56.152
Dist. restrs. and SS energy: 6.463 (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: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -554.125490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.855345 (E_RNA)
where:
Base-Base interactions energy: -393.356
where: short stacking energy: -161.888
Base-Backbone interact. energy: -0.801
local terms energy: -165.698358
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -44.690
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -536.535314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.504365 (E_RNA)
where:
Base-Base interactions energy: -363.545
where: short stacking energy: -169.863
Base-Backbone interact. energy: -0.501
local terms energy: -179.458565
where:
bonds (distance) C4'-P energy: -34.421
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -37.548
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -54.760
Dist. restrs. and SS energy: 6.969 (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: 8
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -453.637566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.637566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.982817 (E_RNA)
where:
Base-Base interactions energy: -293.291
where: short stacking energy: -130.217
Base-Backbone interact. energy: -0.104
local terms energy: -169.474279
where:
bonds (distance) C4'-P energy: -38.303
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -38.471
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -39.141
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -452.083870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.083870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.384867 (E_RNA)
where:
Base-Base interactions energy: -301.967
where: short stacking energy: -126.838
Base-Backbone interact. energy: -0.371
local terms energy: -157.097302
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -36.108
Dist. restrs. and SS energy: 7.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -454.896350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.896350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.970048 (E_RNA)
where:
Base-Base interactions energy: -305.747
where: short stacking energy: -135.729
Base-Backbone interact. energy: -0.381
local terms energy: -154.841821
where:
bonds (distance) C4'-P energy: -35.878
bonds (distance) P-C4' energy: -34.865
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -38.451
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -391.444510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.444510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.790237 (E_RNA)
where:
Base-Base interactions energy: -263.183
where: short stacking energy: -102.184
Base-Backbone interact. energy: -0.266
local terms energy: -134.341709
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -31.673
Dist. restrs. and SS energy: 6.346 (S_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: 74
Temperature: 1.250000
Total energy: -372.629377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.629377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.483486 (E_RNA)
where:
Base-Base interactions energy: -252.362
where: short stacking energy: -113.786
Base-Backbone interact. energy: -0.259
local terms energy: -125.862000
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -356.522125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.301535 (E_RNA)
where:
Base-Base interactions energy: -227.066
where: short stacking energy: -106.765
Base-Backbone interact. energy: 0.398
local terms energy: -136.633140
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -36.126
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -18.135
tors. eta vs tors. theta energy: -28.145
Dist. restrs. and SS energy: 6.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -205.120684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.120684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.335803 (E_RNA)
where:
Base-Base interactions energy: -126.897
where: short stacking energy: -53.382
Base-Backbone interact. energy: 0.425
local terms energy: -84.863201
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: 3.854
Dist. restrs. and SS energy: 6.215 (S_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: 75
Temperature: 0.900000
Total energy: -566.654898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.654898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.313689 (E_RNA)
where:
Base-Base interactions energy: -387.252
where: short stacking energy: -179.038
Base-Backbone interact. energy: -0.981
local terms energy: -184.080522
where:
bonds (distance) C4'-P energy: -30.174
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -37.583
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -58.722
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -540.122336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.944073 (E_RNA)
where:
Base-Base interactions energy: -350.966
where: short stacking energy: -158.372
Base-Backbone interact. energy: -0.365
local terms energy: -195.612697
where:
bonds (distance) C4'-P energy: -37.462
bonds (distance) P-C4' energy: -38.637
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -29.398
tors. eta vs tors. theta energy: -56.741
Dist. restrs. and SS energy: 6.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -544.353737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.535445 (E_RNA)
where:
Base-Base interactions energy: -382.323
where: short stacking energy: -163.940
Base-Backbone interact. energy: -1.048
local terms energy: -168.164100
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -34.720
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -45.067
Dist. restrs. and SS energy: 7.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -435.003625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.076506 (E_RNA)
where:
Base-Base interactions energy: -287.083
where: short stacking energy: -135.259
Base-Backbone interact. energy: -0.501
local terms energy: -154.492147
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -15.935
tors. eta vs tors. theta energy: -43.047
Dist. restrs. and SS energy: 7.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -472.585708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.585708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.414224 (E_RNA)
where:
Base-Base interactions energy: -340.541
where: short stacking energy: -151.938
Base-Backbone interact. energy: -1.068
local terms energy: -137.805921
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -37.576
flat angles P-C4'-P energy: -7.905
tors. eta vs tors. theta energy: -38.427
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -411.600343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.600343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.162169 (E_RNA)
where:
Base-Base interactions energy: -281.939
where: short stacking energy: -129.221
Base-Backbone interact. energy: -0.220
local terms energy: -137.003062
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -14.919
tors. eta vs tors. theta energy: -33.230
Dist. restrs. and SS energy: 7.562 (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: 1
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -430.792361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.792361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.958739 (E_RNA)
where:
Base-Base interactions energy: -293.821
where: short stacking energy: -119.087
Base-Backbone interact. energy: -0.389
local terms energy: -142.748284
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -23.027
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -35.602
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -353.855630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.855630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.269727 (E_RNA)
where:
Base-Base interactions energy: -226.208
where: short stacking energy: -98.059
Base-Backbone interact. energy: -0.518
local terms energy: -133.543259
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -36.847
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -19.554
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -307.561911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.561911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.791505 (E_RNA)
where:
Base-Base interactions energy: -193.996
where: short stacking energy: -107.528
Base-Backbone interact. energy: -0.111
local terms energy: -120.549947
where:
bonds (distance) C4'-P energy: -13.674
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -27.595
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -219.981992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.981992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.138281 (E_RNA)
where:
Base-Base interactions energy: -130.145
where: short stacking energy: -75.545
Base-Backbone interact. energy: -0.661
local terms energy: -95.333062
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -19.737
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -3.965
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -586.152892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.029751 (E_RNA)
where:
Base-Base interactions energy: -411.548
where: short stacking energy: -185.238
Base-Backbone interact. energy: -1.323
local terms energy: -180.158353
where:
bonds (distance) C4'-P energy: -35.927
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -54.517
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -546.963797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.963797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.799692 (E_RNA)
where:
Base-Base interactions energy: -380.859
where: short stacking energy: -165.984
Base-Backbone interact. energy: -0.212
local terms energy: -174.209884
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -36.896
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -558.180703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.739819 (E_RNA)
where:
Base-Base interactions energy: -396.199
where: short stacking energy: -167.345
Base-Backbone interact. energy: 0.505
local terms energy: -169.046543
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -36.152
flat angles P-C4'-P energy: -27.898
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 6.559 (S_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: 76
Temperature: 1.050000
Total energy: -448.566088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.566088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.407761 (E_RNA)
where:
Base-Base interactions energy: -301.732
where: short stacking energy: -148.236
Base-Backbone interact. energy: -0.068
local terms energy: -153.608525
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -47.779
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -489.147463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.770383 (E_RNA)
where:
Base-Base interactions energy: -339.262
where: short stacking energy: -153.091
Base-Backbone interact. energy: -1.301
local terms energy: -155.781023
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -426.607298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.659145 (E_RNA)
where:
Base-Base interactions energy: -287.326
where: short stacking energy: -126.613
Base-Backbone interact. energy: -1.075
local terms energy: -144.258196
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -34.288
flat angles C4'-P-C4' energy: -35.830
flat angles P-C4'-P energy: -8.659
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 6.052 (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: 1
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -405.820016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.820016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.512222 (E_RNA)
where:
Base-Base interactions energy: -274.253
where: short stacking energy: -119.347
Base-Backbone interact. energy: 0.086
local terms energy: -138.344509
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -29.272
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -330.579715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.579715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.977410 (E_RNA)
where:
Base-Base interactions energy: -201.814
where: short stacking energy: -84.163
Base-Backbone interact. energy: -0.597
local terms energy: -133.566485
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -35.755
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -17.912
Dist. restrs. and SS energy: 5.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -298.888779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.888779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.492244 (E_RNA)
where:
Base-Base interactions energy: -169.951
where: short stacking energy: -93.819
Base-Backbone interact. energy: -0.075
local terms energy: -134.466949
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -19.604
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -269.623844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.874166 (E_RNA)
where:
Base-Base interactions energy: -157.595
where: short stacking energy: -73.864
Base-Backbone interact. energy: -0.470
local terms energy: -116.808873
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -12.798
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -575.730955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.730955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.829748 (E_RNA)
where:
Base-Base interactions energy: -395.536
where: short stacking energy: -168.404
Base-Backbone interact. energy: -0.015
local terms energy: -187.278532
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -36.903
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -30.030
tors. eta vs tors. theta energy: -52.756
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -558.735868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.735868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.891655 (E_RNA)
where:
Base-Base interactions energy: -388.270
where: short stacking energy: -156.569
Base-Backbone interact. energy: -0.438
local terms energy: -177.183511
where:
bonds (distance) C4'-P energy: -41.084
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -44.748
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -538.444695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.444695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.661515 (E_RNA)
where:
Base-Base interactions energy: -360.464
where: short stacking energy: -159.993
Base-Backbone interact. energy: -0.248
local terms energy: -184.950041
where:
bonds (distance) C4'-P energy: -36.744
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -39.734
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -49.938
Dist. restrs. and SS energy: 7.217 (S_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: 77
Temperature: 1.050000
Total energy: -517.896714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.896714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.570809 (E_RNA)
where:
Base-Base interactions energy: -358.501
where: short stacking energy: -166.194
Base-Backbone interact. energy: -0.596
local terms energy: -166.524812
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -35.400
flat angles C4'-P-C4' energy: -38.193
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -44.529
Dist. restrs. and SS energy: 6.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -434.768850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.768850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.380224 (E_RNA)
where:
Base-Base interactions energy: -277.726
where: short stacking energy: -129.023
Base-Backbone interact. energy: -0.083
local terms energy: -164.572143
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -40.308
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -35.213
Dist. restrs. and SS energy: 7.611 (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: 1
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -437.794210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.794210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.838576 (E_RNA)
where:
Base-Base interactions energy: -281.326
where: short stacking energy: -126.056
Base-Backbone interact. energy: -0.454
local terms energy: -162.059018
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -34.003
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -42.408
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: 7, replica: 9
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -404.982344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.543373 (E_RNA)
where:
Base-Base interactions energy: -265.185
where: short stacking energy: -119.399
Base-Backbone interact. energy: -0.548
local terms energy: -146.810025
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -22.535
flat angles P-C4'-P energy: -30.963
tors. eta vs tors. theta energy: -30.435
Dist. restrs. and SS energy: 7.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -324.187793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.833575 (E_RNA)
where:
Base-Base interactions energy: -188.232
where: short stacking energy: -94.593
Base-Backbone interact. energy: 0.035
local terms energy: -142.636819
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -36.005
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -20.519
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -305.273215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.273215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.478269 (E_RNA)
where:
Base-Base interactions energy: -198.721
where: short stacking energy: -89.023
Base-Backbone interact. energy: 0.296
local terms energy: -118.053041
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -8.980
tors. eta vs tors. theta energy: -24.015
Dist. restrs. and SS energy: 11.205 (S_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: 77
Temperature: 1.350000
Total energy: -280.962452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.962452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.043201 (E_RNA)
where:
Base-Base interactions energy: -169.153
where: short stacking energy: -82.007
Base-Backbone interact. energy: -0.386
local terms energy: -117.504100
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -18.848
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -17.002
Dist. restrs. and SS energy: 6.081 (S_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: 78
Temperature: 0.900000
Total energy: -541.320764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.320764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.989264 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -154.340
Base-Backbone interact. energy: 0.991
local terms energy: -165.106056
where:
bonds (distance) C4'-P energy: -34.219
bonds (distance) P-C4' energy: -36.072
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -38.743
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -548.370112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.917032 (E_RNA)
where:
Base-Base interactions energy: -380.292
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.817
local terms energy: -174.807488
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -50.951
Dist. restrs. and SS energy: 7.547 (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: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -523.922904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.571669 (E_RNA)
where:
Base-Base interactions energy: -361.057
where: short stacking energy: -152.201
Base-Backbone interact. energy: -0.769
local terms energy: -168.745641
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -37.110
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -497.646462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.646462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.827407 (E_RNA)
where:
Base-Base interactions energy: -330.725
where: short stacking energy: -151.489
Base-Backbone interact. energy: -0.790
local terms energy: -173.311564
where:
bonds (distance) C4'-P energy: -32.968
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -47.469
Dist. restrs. and SS energy: 7.181 (S_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: 78
Temperature: 1.100000
Total energy: -437.967674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.967674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.076252 (E_RNA)
where:
Base-Base interactions energy: -294.165
where: short stacking energy: -137.063
Base-Backbone interact. energy: -0.156
local terms energy: -149.755121
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -38.109
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -433.973817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.973817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.230027 (E_RNA)
where:
Base-Base interactions energy: -291.428
where: short stacking energy: -109.368
Base-Backbone interact. energy: 1.081
local terms energy: -150.882235
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -40.101
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -402.871146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.871146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.583745 (E_RNA)
where:
Base-Base interactions energy: -277.276
where: short stacking energy: -108.623
Base-Backbone interact. energy: 0.370
local terms energy: -132.677822
where:
bonds (distance) C4'-P energy: -32.243
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -33.043
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -300.340377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.340377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.840385 (E_RNA)
where:
Base-Base interactions energy: -179.044
where: short stacking energy: -79.905
Base-Backbone interact. energy: -0.601
local terms energy: -126.195030
where:
bonds (distance) C4'-P energy: -33.547
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -13.526
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -354.109414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.797698 (E_RNA)
where:
Base-Base interactions energy: -223.744
where: short stacking energy: -96.358
Base-Backbone interact. energy: 1.453
local terms energy: -139.506445
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -25.628
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -285.960331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.960331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.536658 (E_RNA)
where:
Base-Base interactions energy: -170.227
where: short stacking energy: -87.395
Base-Backbone interact. energy: 1.725
local terms energy: -123.035197
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -23.235
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -22.676
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -552.795573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.795573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.226247 (E_RNA)
where:
Base-Base interactions energy: -390.563
where: short stacking energy: -143.897
Base-Backbone interact. energy: -1.687
local terms energy: -167.976776
where:
bonds (distance) C4'-P energy: -36.957
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -38.115
Dist. restrs. and SS energy: 7.431 (S_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: 79
Temperature: 0.950000
Total energy: -549.869990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.680652 (E_RNA)
where:
Base-Base interactions energy: -373.043
where: short stacking energy: -177.069
Base-Backbone interact. energy: -0.570
local terms energy: -184.068365
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -34.699
flat angles C4'-P-C4' energy: -38.967
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -54.601
Dist. restrs. and SS energy: 7.811 (S_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: 79
Temperature: 1.000000
Total energy: -550.436794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.242644 (E_RNA)
where:
Base-Base interactions energy: -388.763
where: short stacking energy: -162.283
Base-Backbone interact. energy: -0.221
local terms energy: -168.258455
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -35.131
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 6.806 (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: 5
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -493.619948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.619948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.709211 (E_RNA)
where:
Base-Base interactions energy: -339.369
where: short stacking energy: -140.112
Base-Backbone interact. energy: -1.085
local terms energy: -159.255305
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -39.958
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -427.411891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.411891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.691759 (E_RNA)
where:
Base-Base interactions energy: -278.679
where: short stacking energy: -134.086
Base-Backbone interact. energy: -0.113
local terms energy: -153.899647
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -22.806
tors. eta vs tors. theta energy: -39.633
Dist. restrs. and SS energy: 5.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -452.093076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.689732 (E_RNA)
where:
Base-Base interactions energy: -302.632
where: short stacking energy: -129.012
Base-Backbone interact. energy: -0.491
local terms energy: -156.566708
where:
bonds (distance) C4'-P energy: -34.025
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -29.385
tors. eta vs tors. theta energy: -37.116
Dist. restrs. and SS energy: 7.597 (S_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: 79
Temperature: 1.200000
Total energy: -363.614259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.614259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.513531 (E_RNA)
where:
Base-Base interactions energy: -236.075
where: short stacking energy: -109.857
Base-Backbone interact. energy: 0.754
local terms energy: -134.396343
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -37.864
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -24.120
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -344.064845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.064845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.804595 (E_RNA)
where:
Base-Base interactions energy: -213.493
where: short stacking energy: -103.787
Base-Backbone interact. energy: -1.197
local terms energy: -136.114924
where:
bonds (distance) C4'-P energy: -32.403
bonds (distance) P-C4' energy: -31.333
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -25.118
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -288.742854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.742854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.915043 (E_RNA)
where:
Base-Base interactions energy: -169.862
where: short stacking energy: -76.097
Base-Backbone interact. energy: 0.269
local terms energy: -125.322246
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -34.803
flat angles C4'-P-C4' energy: -25.719
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -16.709
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -237.396665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.396665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.548434 (E_RNA)
where:
Base-Base interactions energy: -136.300
where: short stacking energy: -65.652
Base-Backbone interact. energy: -0.452
local terms energy: -105.795748
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -9.586
Dist. restrs. and SS energy: 5.152 (S_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: 80
Temperature: 0.900000
Total energy: -567.385266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.540996 (E_RNA)
where:
Base-Base interactions energy: -380.087
where: short stacking energy: -171.843
Base-Backbone interact. energy: -0.061
local terms energy: -193.392914
where:
bonds (distance) C4'-P energy: -32.188
bonds (distance) P-C4' energy: -35.333
flat angles C4'-P-C4' energy: -39.280
flat angles P-C4'-P energy: -29.860
tors. eta vs tors. theta energy: -56.732
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -541.623385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.623385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.387926 (E_RNA)
where:
Base-Base interactions energy: -389.590
where: short stacking energy: -162.603
Base-Backbone interact. energy: 1.027
local terms energy: -158.825191
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -36.695
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -37.232
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -548.865651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.865651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.086320 (E_RNA)
where:
Base-Base interactions energy: -379.187
where: short stacking energy: -171.487
Base-Backbone interact. energy: -0.490
local terms energy: -175.409127
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -36.953
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -52.048
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -511.617460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.617460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.732395 (E_RNA)
where:
Base-Base interactions energy: -352.889
where: short stacking energy: -146.191
Base-Backbone interact. energy: -0.721
local terms energy: -164.121881
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -38.612
flat angles C4'-P-C4' energy: -37.321
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -36.150
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -464.114731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.114731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.888549 (E_RNA)
where:
Base-Base interactions energy: -314.546
where: short stacking energy: -141.014
Base-Backbone interact. energy: -0.492
local terms energy: -157.356243
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 6.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -442.342908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.342908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.585832 (E_RNA)
where:
Base-Base interactions energy: -299.999
where: short stacking energy: -129.425
Base-Backbone interact. energy: -0.657
local terms energy: -149.123021
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -34.302
flat angles C4'-P-C4' energy: -35.587
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -31.804
Dist. restrs. and SS energy: 7.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -369.435018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.435018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.729528 (E_RNA)
where:
Base-Base interactions energy: -246.390
where: short stacking energy: -120.835
Base-Backbone interact. energy: -1.101
local terms energy: -128.238101
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -34.756
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -30.099
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -343.575662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.575662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.751590 (E_RNA)
where:
Base-Base interactions energy: -222.681
where: short stacking energy: -88.917
Base-Backbone interact. energy: -0.248
local terms energy: -127.823302
where:
bonds (distance) C4'-P energy: -33.428
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -25.037
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -18.256
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -296.852776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.852776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.768633 (E_RNA)
where:
Base-Base interactions energy: -176.329
where: short stacking energy: -80.747
Base-Backbone interact. energy: -0.364
local terms energy: -128.076001
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -21.779
Dist. restrs. and SS energy: 7.916 (S_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: 80
Temperature: 1.350000
Total energy: -224.025376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.793389 (E_RNA)
where:
Base-Base interactions energy: -141.361
where: short stacking energy: -73.013
Base-Backbone interact. energy: -0.711
local terms energy: -90.721450
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -4.563
tors. eta vs tors. theta energy: -4.331
Dist. restrs. and SS energy: 8.768 (S_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: 81
Temperature: 0.900000
Total energy: -551.142229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.142229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.959099 (E_RNA)
where:
Base-Base interactions energy: -372.814
where: short stacking energy: -168.703
Base-Backbone interact. energy: -0.082
local terms energy: -185.062158
where:
bonds (distance) C4'-P energy: -30.107
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -39.553
flat angles P-C4'-P energy: -28.652
tors. eta vs tors. theta energy: -53.581
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -567.772539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.772539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.741611 (E_RNA)
where:
Base-Base interactions energy: -391.526
where: short stacking energy: -178.976
Base-Backbone interact. energy: -0.104
local terms energy: -183.111623
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -41.292
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -58.022
Dist. restrs. and SS energy: 6.969 (S_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: 81
Temperature: 1.000000
Total energy: -521.875663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.875663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.434838 (E_RNA)
where:
Base-Base interactions energy: -371.943
where: short stacking energy: -149.624
Base-Backbone interact. energy: 0.192
local terms energy: -156.683071
where:
bonds (distance) C4'-P energy: -35.165
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -41.678
Dist. restrs. and SS energy: 6.559 (S_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: 81
Temperature: 1.050000
Total energy: -494.394488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.394488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.739561 (E_RNA)
where:
Base-Base interactions energy: -333.925
where: short stacking energy: -145.639
Base-Backbone interact. energy: -0.435
local terms energy: -168.715643
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -36.589
flat angles C4'-P-C4' energy: -35.402
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -466.178829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.047731 (E_RNA)
where:
Base-Base interactions energy: -320.141
where: short stacking energy: -142.261
Base-Backbone interact. energy: 0.143
local terms energy: -153.049338
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -41.972
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -431.490117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.490117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.543002 (E_RNA)
where:
Base-Base interactions energy: -271.893
where: short stacking energy: -130.274
Base-Backbone interact. energy: 0.642
local terms energy: -166.292465
where:
bonds (distance) C4'-P energy: -35.703
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 6.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -400.537352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.489297 (E_RNA)
where:
Base-Base interactions energy: -262.881
where: short stacking energy: -113.563
Base-Backbone interact. energy: -0.307
local terms energy: -146.120266
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -33.975
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -35.999
Dist. restrs. and SS energy: 7.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -338.418438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.418438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.473977 (E_RNA)
where:
Base-Base interactions energy: -206.110
where: short stacking energy: -108.781
Base-Backbone interact. energy: -0.286
local terms energy: -138.077435
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -25.500
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -298.849475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.849475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.637756 (E_RNA)
where:
Base-Base interactions energy: -183.950
where: short stacking energy: -83.468
Base-Backbone interact. energy: 1.041
local terms energy: -122.729406
where:
bonds (distance) C4'-P energy: -33.812
bonds (distance) P-C4' energy: -38.267
flat angles C4'-P-C4' energy: -18.089
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -10.416
Dist. restrs. and SS energy: 6.788 (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: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -208.292322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.292322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.220295 (E_RNA)
where:
Base-Base interactions energy: -103.361
where: short stacking energy: -53.610
Base-Backbone interact. energy: -1.257
local terms energy: -114.602949
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -37.160
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -6.398
Dist. restrs. and SS energy: 10.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -586.255430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.255430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.141422 (E_RNA)
where:
Base-Base interactions energy: -399.138
where: short stacking energy: -171.432
Base-Backbone interact. energy: -0.790
local terms energy: -193.212895
where:
bonds (distance) C4'-P energy: -31.174
bonds (distance) P-C4' energy: -38.897
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -31.621
tors. eta vs tors. theta energy: -55.692
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -547.873646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.780109 (E_RNA)
where:
Base-Base interactions energy: -371.398
where: short stacking energy: -161.346
Base-Backbone interact. energy: -0.198
local terms energy: -184.184040
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -39.623
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -55.058
Dist. restrs. and SS energy: 7.906 (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: 5
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -490.725743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.725743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.806603 (E_RNA)
where:
Base-Base interactions energy: -340.691
where: short stacking energy: -153.529
Base-Backbone interact. energy: -0.006
local terms energy: -156.109708
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 6.081 (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: 82
Temperature: 1.050000
Total energy: -508.674654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.674654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.262465 (E_RNA)
where:
Base-Base interactions energy: -358.721
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.381
local terms energy: -156.160420
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -433.411138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.959833 (E_RNA)
where:
Base-Base interactions energy: -296.596
where: short stacking energy: -120.189
Base-Backbone interact. energy: -0.367
local terms energy: -143.996430
where:
bonds (distance) C4'-P energy: -31.409
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -35.297
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -33.161
Dist. restrs. and SS energy: 7.549 (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: 1
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -463.520854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.520854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.195936 (E_RNA)
where:
Base-Base interactions energy: -303.475
where: short stacking energy: -131.021
Base-Backbone interact. energy: -1.368
local terms energy: -166.406948
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -37.431
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -29.020
tors. eta vs tors. theta energy: -36.701
Dist. restrs. and SS energy: 7.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -384.157040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.157040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.781623 (E_RNA)
where:
Base-Base interactions energy: -255.602
where: short stacking energy: -108.936
Base-Backbone interact. energy: 0.946
local terms energy: -136.519155
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -28.328
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -347.947831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.350532 (E_RNA)
where:
Base-Base interactions energy: -221.090
where: short stacking energy: -104.256
Base-Backbone interact. energy: -0.342
local terms energy: -133.542547
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -22.557
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -296.665555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.665555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.128658 (E_RNA)
where:
Base-Base interactions energy: -176.043
where: short stacking energy: -76.473
Base-Backbone interact. energy: -1.207
local terms energy: -126.877744
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -13.520
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -224.548775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.548775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.116263 (E_RNA)
where:
Base-Base interactions energy: -132.109
where: short stacking energy: -62.568
Base-Backbone interact. energy: 1.060
local terms energy: -98.067994
where:
bonds (distance) C4'-P energy: -23.401
bonds (distance) P-C4' energy: -35.634
flat angles C4'-P-C4' energy: -18.753
flat angles P-C4'-P energy: -11.682
tors. eta vs tors. theta energy: -8.598
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -583.577773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.577773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.093369 (E_RNA)
where:
Base-Base interactions energy: -396.375
where: short stacking energy: -170.854
Base-Backbone interact. energy: -0.252
local terms energy: -193.466658
where:
bonds (distance) C4'-P energy: -37.034
bonds (distance) P-C4' energy: -34.437
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -28.234
tors. eta vs tors. theta energy: -60.886
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -545.359376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.359376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.535864 (E_RNA)
where:
Base-Base interactions energy: -365.846
where: short stacking energy: -162.232
Base-Backbone interact. energy: -0.340
local terms energy: -186.349779
where:
bonds (distance) C4'-P energy: -35.849
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -26.989
tors. eta vs tors. theta energy: -56.220
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -489.157222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.157222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.829493 (E_RNA)
where:
Base-Base interactions energy: -316.864
where: short stacking energy: -150.551
Base-Backbone interact. energy: -0.866
local terms energy: -178.100430
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -40.250
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -25.455
tors. eta vs tors. theta energy: -47.205
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: 4, replica: 3
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -518.032732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.032732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.467868 (E_RNA)
where:
Base-Base interactions energy: -362.656
where: short stacking energy: -141.457
Base-Backbone interact. energy: -1.230
local terms energy: -161.581949
where:
bonds (distance) C4'-P energy: -32.390
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -38.348
Dist. restrs. and SS energy: 7.435 (S_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: 83
Temperature: 1.100000
Total energy: -431.213060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.213060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.587182 (E_RNA)
where:
Base-Base interactions energy: -268.859
where: short stacking energy: -118.017
Base-Backbone interact. energy: -0.833
local terms energy: -167.894640
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -39.247
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -41.877
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -445.212049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.212049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.048033 (E_RNA)
where:
Base-Base interactions energy: -303.474
where: short stacking energy: -134.627
Base-Backbone interact. energy: -0.087
local terms energy: -148.487138
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -28.264
tors. eta vs tors. theta energy: -31.042
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -357.831763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.748733 (E_RNA)
where:
Base-Base interactions energy: -222.623
where: short stacking energy: -101.204
Base-Backbone interact. energy: -0.751
local terms energy: -141.375619
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -24.596
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -323.537097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.041787 (E_RNA)
where:
Base-Base interactions energy: -201.761
where: short stacking energy: -97.327
Base-Backbone interact. energy: 1.787
local terms energy: -130.068306
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -26.015
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -290.547392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.317919 (E_RNA)
where:
Base-Base interactions energy: -190.959
where: short stacking energy: -82.829
Base-Backbone interact. energy: 2.290
local terms energy: -111.649556
where:
bonds (distance) C4'-P energy: -16.639
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -14.810
Dist. restrs. and SS energy: 9.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -209.771988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.453159 (E_RNA)
where:
Base-Base interactions energy: -115.169
where: short stacking energy: -55.637
Base-Backbone interact. energy: -2.020
local terms energy: -97.264006
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -7.385
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -575.381343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.381343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.877959 (E_RNA)
where:
Base-Base interactions energy: -396.876
where: short stacking energy: -174.097
Base-Backbone interact. energy: -0.030
local terms energy: -184.972203
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -38.122
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -59.514
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -539.090697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.090697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.966564 (E_RNA)
where:
Base-Base interactions energy: -369.419
where: short stacking energy: -167.677
Base-Backbone interact. energy: -0.091
local terms energy: -175.456823
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -57.613
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -548.680233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.680233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.893372 (E_RNA)
where:
Base-Base interactions energy: -374.537
where: short stacking energy: -157.518
Base-Backbone interact. energy: -1.377
local terms energy: -179.478195
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -28.719
tors. eta vs tors. theta energy: -46.513
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -488.127596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.937921 (E_RNA)
where:
Base-Base interactions energy: -322.128
where: short stacking energy: -142.983
Base-Backbone interact. energy: -0.240
local terms energy: -172.569507
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -46.646
Dist. restrs. and SS energy: 6.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -433.364370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.364370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.104254 (E_RNA)
where:
Base-Base interactions energy: -293.151
where: short stacking energy: -119.400
Base-Backbone interact. energy: -0.100
local terms energy: -148.056399
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -32.467
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -424.830621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.830621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.484554 (E_RNA)
where:
Base-Base interactions energy: -280.987
where: short stacking energy: -131.741
Base-Backbone interact. energy: 0.354
local terms energy: -149.851557
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -36.037
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -375.548664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.407566 (E_RNA)
where:
Base-Base interactions energy: -235.491
where: short stacking energy: -99.843
Base-Backbone interact. energy: -0.366
local terms energy: -146.550774
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -27.129
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -340.206892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.206892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.703483 (E_RNA)
where:
Base-Base interactions energy: -215.720
where: short stacking energy: -111.584
Base-Backbone interact. energy: 0.208
local terms energy: -131.191054
where:
bonds (distance) C4'-P energy: -37.590
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -25.755
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -261.693339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.693339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.676048 (E_RNA)
where:
Base-Base interactions energy: -150.260
where: short stacking energy: -98.646
Base-Backbone interact. energy: -0.828
local terms energy: -118.588487
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -22.759
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -21.866
Dist. restrs. and SS energy: 7.983 (S_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: 84
Temperature: 1.350000
Total energy: -250.701449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.656241 (E_RNA)
where:
Base-Base interactions energy: -151.506
where: short stacking energy: -64.019
Base-Backbone interact. energy: 2.875
local terms energy: -111.024967
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -7.961
Dist. restrs. and SS energy: 8.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -587.449618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.449618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.360844 (E_RNA)
where:
Base-Base interactions energy: -393.599
where: short stacking energy: -183.487
Base-Backbone interact. energy: -0.434
local terms energy: -200.327883
where:
bonds (distance) C4'-P energy: -34.771
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -39.178
flat angles P-C4'-P energy: -30.032
tors. eta vs tors. theta energy: -57.885
Dist. restrs. and SS energy: 6.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -561.713586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.713586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.326421 (E_RNA)
where:
Base-Base interactions energy: -378.936
where: short stacking energy: -175.954
Base-Backbone interact. energy: -0.919
local terms energy: -188.471135
where:
bonds (distance) C4'-P energy: -36.581
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -38.927
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -58.450
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -536.611494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.115529 (E_RNA)
where:
Base-Base interactions energy: -371.189
where: short stacking energy: -152.297
Base-Backbone interact. energy: -0.812
local terms energy: -171.114630
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -37.738
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -27.774
tors. eta vs tors. theta energy: -42.730
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -475.339818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.339818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.281079 (E_RNA)
where:
Base-Base interactions energy: -321.365
where: short stacking energy: -145.427
Base-Backbone interact. energy: -0.663
local terms energy: -159.253785
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -447.800778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.773005 (E_RNA)
where:
Base-Base interactions energy: -291.455
where: short stacking energy: -136.896
Base-Backbone interact. energy: -0.473
local terms energy: -162.845511
where:
bonds (distance) C4'-P energy: -35.029
bonds (distance) P-C4' energy: -32.888
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -37.677
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -421.204877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.204877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.511208 (E_RNA)
where:
Base-Base interactions energy: -279.450
where: short stacking energy: -129.066
Base-Backbone interact. energy: -0.790
local terms energy: -148.270580
where:
bonds (distance) C4'-P energy: -31.102
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 7.306 (S_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: 85
Temperature: 1.200000
Total energy: -413.160218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.160218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.659131 (E_RNA)
where:
Base-Base interactions energy: -275.112
where: short stacking energy: -120.414
Base-Backbone interact. energy: -0.187
local terms energy: -144.359859
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -36.051
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -377.180043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.892108 (E_RNA)
where:
Base-Base interactions energy: -263.136
where: short stacking energy: -115.694
Base-Backbone interact. energy: 1.788
local terms energy: -122.544383
where:
bonds (distance) C4'-P energy: -12.221
bonds (distance) P-C4' energy: -35.328
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -28.707
Dist. restrs. and SS energy: 6.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -269.714949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.714949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.262208 (E_RNA)
where:
Base-Base interactions energy: -153.732
where: short stacking energy: -73.741
Base-Backbone interact. energy: -0.083
local terms energy: -124.446851
where:
bonds (distance) C4'-P energy: -34.154
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 8.547 (S_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: 85
Temperature: 1.350000
Total energy: -292.536708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.536708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.041754 (E_RNA)
where:
Base-Base interactions energy: -175.589
where: short stacking energy: -74.626
Base-Backbone interact. energy: -1.154
local terms energy: -127.304207
where:
bonds (distance) C4'-P energy: -36.227
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -15.614
Dist. restrs. and SS energy: 10.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -589.009232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.009232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.396246 (E_RNA)
where:
Base-Base interactions energy: -413.896
where: short stacking energy: -183.375
Base-Backbone interact. energy: -0.020
local terms energy: -181.480261
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -36.764
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -57.186
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -543.369183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.369183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.368260 (E_RNA)
where:
Base-Base interactions energy: -374.258
where: short stacking energy: -168.121
Base-Backbone interact. energy: -1.490
local terms energy: -175.620485
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -34.616
flat angles C4'-P-C4' energy: -39.546
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -53.312
Dist. restrs. and SS energy: 7.999 (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: 3
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -523.516581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.492249 (E_RNA)
where:
Base-Base interactions energy: -357.776
where: short stacking energy: -164.312
Base-Backbone interact. energy: -0.151
local terms energy: -172.565279
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -38.546
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -462.219330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.219330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.819785 (E_RNA)
where:
Base-Base interactions energy: -316.502
where: short stacking energy: -130.218
Base-Backbone interact. energy: -1.347
local terms energy: -150.970307
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -412.589737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.123915 (E_RNA)
where:
Base-Base interactions energy: -271.775
where: short stacking energy: -131.718
Base-Backbone interact. energy: -0.079
local terms energy: -146.269419
where:
bonds (distance) C4'-P energy: -30.476
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -15.312
tors. eta vs tors. theta energy: -38.492
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -404.619419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.126863 (E_RNA)
where:
Base-Base interactions energy: -265.972
where: short stacking energy: -121.174
Base-Backbone interact. energy: -1.466
local terms energy: -142.688272
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -28.452
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -391.892596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.972804 (E_RNA)
where:
Base-Base interactions energy: -254.847
where: short stacking energy: -102.244
Base-Backbone interact. energy: -1.162
local terms energy: -141.963810
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -388.125426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.125426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.009840 (E_RNA)
where:
Base-Base interactions energy: -264.394
where: short stacking energy: -106.761
Base-Backbone interact. energy: -0.422
local terms energy: -129.193625
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -30.546
Dist. restrs. and SS energy: 5.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -305.137941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.990751 (E_RNA)
where:
Base-Base interactions energy: -208.272
where: short stacking energy: -87.752
Base-Backbone interact. energy: -0.927
local terms energy: -105.791058
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -11.118
Dist. restrs. and SS energy: 9.853 (S_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: 86
Temperature: 1.350000
Total energy: -204.710757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.710757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.754838 (E_RNA)
where:
Base-Base interactions energy: -88.037
where: short stacking energy: -46.685
Base-Backbone interact. energy: -2.606
local terms energy: -124.111371
where:
bonds (distance) C4'-P energy: -35.459
bonds (distance) P-C4' energy: -37.752
flat angles C4'-P-C4' energy: -20.382
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -9.281
Dist. restrs. and SS energy: 10.044 (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: 4
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -585.985821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.985821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.737361 (E_RNA)
where:
Base-Base interactions energy: -409.523
where: short stacking energy: -185.851
Base-Backbone interact. energy: -0.347
local terms energy: -182.867820
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -60.355
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -540.949676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.949676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.600076 (E_RNA)
where:
Base-Base interactions energy: -374.842
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.833
local terms energy: -173.569635
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -36.295
flat angles C4'-P-C4' energy: -34.939
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -539.753013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.753013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.791347 (E_RNA)
where:
Base-Base interactions energy: -366.564
where: short stacking energy: -164.064
Base-Backbone interact. energy: -0.011
local terms energy: -181.342628
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -37.341
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -29.075
tors. eta vs tors. theta energy: -53.498
Dist. restrs. and SS energy: 7.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -396.013838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.013838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.920483 (E_RNA)
where:
Base-Base interactions energy: -256.370
where: short stacking energy: -104.609
Base-Backbone interact. energy: -1.267
local terms energy: -145.750951
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -35.427
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 6.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -459.691521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.691521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.080234 (E_RNA)
where:
Base-Base interactions energy: -312.647
where: short stacking energy: -145.432
Base-Backbone interact. energy: -0.804
local terms energy: -152.629881
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -423.585907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.585907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.800035 (E_RNA)
where:
Base-Base interactions energy: -273.656
where: short stacking energy: -131.957
Base-Backbone interact. energy: -0.458
local terms energy: -156.685921
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -379.122889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.122889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.774444 (E_RNA)
where:
Base-Base interactions energy: -251.056
where: short stacking energy: -101.532
Base-Backbone interact. energy: -1.413
local terms energy: -134.305057
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -30.054
Dist. restrs. and SS energy: 7.652 (S_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: 87
Temperature: 1.250000
Total energy: -365.723826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.723826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.270343 (E_RNA)
where:
Base-Base interactions energy: -249.713
where: short stacking energy: -108.987
Base-Backbone interact. energy: -1.283
local terms energy: -121.275006
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -27.510
Dist. restrs. and SS energy: 6.547 (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: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -300.810834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.586507 (E_RNA)
where:
Base-Base interactions energy: -186.599
where: short stacking energy: -94.606
Base-Backbone interact. energy: -1.965
local terms energy: -122.022200
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -25.209
flat angles P-C4'-P energy: -18.448
tors. eta vs tors. theta energy: -16.253
Dist. restrs. and SS energy: 9.776 (S_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: 87
Temperature: 1.350000
Total energy: -220.274825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.464820 (E_RNA)
where:
Base-Base interactions energy: -119.518
where: short stacking energy: -58.120
Base-Backbone interact. energy: 1.301
local terms energy: -106.248263
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -36.981
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -6.270
tors. eta vs tors. theta energy: -7.284
Dist. restrs. and SS energy: 4.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -572.162966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.162966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.219210 (E_RNA)
where:
Base-Base interactions energy: -390.821
where: short stacking energy: -162.040
Base-Backbone interact. energy: -1.487
local terms energy: -185.911396
where:
bonds (distance) C4'-P energy: -35.950
bonds (distance) P-C4' energy: -34.954
flat angles C4'-P-C4' energy: -36.352
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -55.752
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -553.745551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.745551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.622049 (E_RNA)
where:
Base-Base interactions energy: -382.294
where: short stacking energy: -160.255
Base-Backbone interact. energy: -0.903
local terms energy: -178.456269
where:
bonds (distance) C4'-P energy: -33.459
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -38.729
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -51.447
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -537.939776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.802597 (E_RNA)
where:
Base-Base interactions energy: -385.494
where: short stacking energy: -173.276
Base-Backbone interact. energy: -0.502
local terms energy: -159.806117
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -50.493
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: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -405.896928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.896928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.872665 (E_RNA)
where:
Base-Base interactions energy: -262.152
where: short stacking energy: -115.779
Base-Backbone interact. energy: -0.231
local terms energy: -153.134718
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -29.165
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.646 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -478.767013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.064132 (E_RNA)
where:
Base-Base interactions energy: -329.266
where: short stacking energy: -143.006
Base-Backbone interact. energy: -0.317
local terms energy: -155.481289
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -37.177
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -40.633
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -435.258446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.258446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.556513 (E_RNA)
where:
Base-Base interactions energy: -279.745
where: short stacking energy: -120.902
Base-Backbone interact. energy: -0.376
local terms energy: -161.435801
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -37.757
flat angles C4'-P-C4' energy: -39.763
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -32.569
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -381.166610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.989694 (E_RNA)
where:
Base-Base interactions energy: -266.765
where: short stacking energy: -108.165
Base-Backbone interact. energy: -0.363
local terms energy: -120.861259
where:
bonds (distance) C4'-P energy: -20.003
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -24.995
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -354.276231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.017338 (E_RNA)
where:
Base-Base interactions energy: -228.578
where: short stacking energy: -104.395
Base-Backbone interact. energy: -0.076
local terms energy: -132.363289
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -36.915
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 6.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -300.835779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.131110 (E_RNA)
where:
Base-Base interactions energy: -188.842
where: short stacking energy: -82.917
Base-Backbone interact. energy: -0.500
local terms energy: -120.789281
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -36.111
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -18.186
Dist. restrs. and SS energy: 9.295 (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: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -213.204712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.204712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.727533 (E_RNA)
where:
Base-Base interactions energy: -119.257
where: short stacking energy: -53.632
Base-Backbone interact. energy: -1.726
local terms energy: -103.744443
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -34.532
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -4.052
Dist. restrs. and SS energy: 11.523 (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: 4
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -550.926793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.926793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.985341 (E_RNA)
where:
Base-Base interactions energy: -385.262
where: short stacking energy: -166.426
Base-Backbone interact. energy: 2.421
local terms energy: -174.144816
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -50.886
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -533.917717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.917717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.435672 (E_RNA)
where:
Base-Base interactions energy: -372.123
where: short stacking energy: -163.774
Base-Backbone interact. energy: 0.225
local terms energy: -169.537266
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -36.929
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 7.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -539.055952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.055952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.084032 (E_RNA)
where:
Base-Base interactions energy: -379.350
where: short stacking energy: -163.427
Base-Backbone interact. energy: 1.318
local terms energy: -170.137655
where:
bonds (distance) C4'-P energy: -33.808
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -35.842
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 8.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -486.157044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.219833 (E_RNA)
where:
Base-Base interactions energy: -319.165
where: short stacking energy: -147.059
Base-Backbone interact. energy: -0.102
local terms energy: -171.953104
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -39.984
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -46.590
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: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -390.726702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.062398 (E_RNA)
where:
Base-Base interactions energy: -257.599
where: short stacking energy: -119.138
Base-Backbone interact. energy: 1.203
local terms energy: -140.667155
where:
bonds (distance) C4'-P energy: -31.731
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -31.158
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -428.311736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.927941 (E_RNA)
where:
Base-Base interactions energy: -285.571
where: short stacking energy: -137.007
Base-Backbone interact. energy: -1.177
local terms energy: -148.179548
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -39.619
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -404.954957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.954957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.677457 (E_RNA)
where:
Base-Base interactions energy: -262.205
where: short stacking energy: -114.442
Base-Backbone interact. energy: 2.891
local terms energy: -153.363209
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -38.364
Dist. restrs. and SS energy: 7.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -364.880108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.961797 (E_RNA)
where:
Base-Base interactions energy: -232.579
where: short stacking energy: -102.570
Base-Backbone interact. energy: -0.129
local terms energy: -137.254120
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -36.431
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -25.940
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -296.679575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.679575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.451534 (E_RNA)
where:
Base-Base interactions energy: -173.939
where: short stacking energy: -76.698
Base-Backbone interact. energy: -1.271
local terms energy: -132.241903
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -17.574
Dist. restrs. and SS energy: 10.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -188.244866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.244866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.729224 (E_RNA)
where:
Base-Base interactions energy: -103.261
where: short stacking energy: -65.635
Base-Backbone interact. energy: -0.270
local terms energy: -93.197578
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -3.981
Dist. restrs. and SS energy: 8.484 (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: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -551.653801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.653801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.806093 (E_RNA)
where:
Base-Base interactions energy: -375.690
where: short stacking energy: -167.575
Base-Backbone interact. energy: -0.153
local terms energy: -183.163330
where:
bonds (distance) C4'-P energy: -33.534
bonds (distance) P-C4' energy: -36.959
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -53.410
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -555.083175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.083175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.026301 (E_RNA)
where:
Base-Base interactions energy: -385.153
where: short stacking energy: -166.200
Base-Backbone interact. energy: -0.023
local terms energy: -176.850610
where:
bonds (distance) C4'-P energy: -27.612
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -38.515
flat angles P-C4'-P energy: -29.212
tors. eta vs tors. theta energy: -54.511
Dist. restrs. and SS energy: 6.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -537.224148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.224148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.753070 (E_RNA)
where:
Base-Base interactions energy: -383.063
where: short stacking energy: -153.855
Base-Backbone interact. energy: -0.473
local terms energy: -162.726307
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -518.154303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.154303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.077668 (E_RNA)
where:
Base-Base interactions energy: -349.349
where: short stacking energy: -155.806
Base-Backbone interact. energy: -0.350
local terms energy: -176.379055
where:
bonds (distance) C4'-P energy: -31.821
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -51.260
Dist. restrs. and SS energy: 7.923 (S_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: 90
Temperature: 1.100000
Total energy: -433.786753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.548118 (E_RNA)
where:
Base-Base interactions energy: -288.630
where: short stacking energy: -128.615
Base-Backbone interact. energy: -0.293
local terms energy: -150.624778
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -33.765
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -37.378
Dist. restrs. and SS energy: 5.761 (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: 90
Temperature: 1.150000
Total energy: -362.174065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.174065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.801398 (E_RNA)
where:
Base-Base interactions energy: -234.185
where: short stacking energy: -107.015
Base-Backbone interact. energy: -0.564
local terms energy: -134.052277
where:
bonds (distance) C4'-P energy: -34.931
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -26.180
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -19.074
Dist. restrs. and SS energy: 6.627 (S_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: 90
Temperature: 1.200000
Total energy: -407.244497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.326591 (E_RNA)
where:
Base-Base interactions energy: -282.677
where: short stacking energy: -116.800
Base-Backbone interact. energy: -0.251
local terms energy: -130.398182
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -24.982
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -382.861357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.861357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.454589 (E_RNA)
where:
Base-Base interactions energy: -264.113
where: short stacking energy: -113.108
Base-Backbone interact. energy: -0.322
local terms energy: -126.019491
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -28.932
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -304.532769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.532769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.901074 (E_RNA)
where:
Base-Base interactions energy: -176.593
where: short stacking energy: -81.526
Base-Backbone interact. energy: -0.488
local terms energy: -138.819812
where:
bonds (distance) C4'-P energy: -33.521
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -17.758
Dist. restrs. and SS energy: 11.368 (S_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: 90
Temperature: 1.350000
Total energy: -158.501252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.501252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.003373 (E_RNA)
where:
Base-Base interactions energy: -67.979
where: short stacking energy: -46.660
Base-Backbone interact. energy: -0.696
local terms energy: -99.327811
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -34.761
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -2.611
Dist. restrs. and SS energy: 9.502 (S_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: 91
Temperature: 0.900000
Total energy: -554.420283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.135711 (E_RNA)
where:
Base-Base interactions energy: -386.573
where: short stacking energy: -176.890
Base-Backbone interact. energy: -0.153
local terms energy: -174.560945
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -51.431
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -561.871515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.871515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.075073 (E_RNA)
where:
Base-Base interactions energy: -387.941
where: short stacking energy: -172.852
Base-Backbone interact. energy: -0.113
local terms energy: -181.021322
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -37.056
flat angles C4'-P-C4' energy: -37.341
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -543.981857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.981857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.779407 (E_RNA)
where:
Base-Base interactions energy: -377.797
where: short stacking energy: -158.993
Base-Backbone interact. energy: -0.477
local terms energy: -173.559365
where:
bonds (distance) C4'-P energy: -34.200
bonds (distance) P-C4' energy: -35.098
flat angles C4'-P-C4' energy: -36.256
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 7.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -426.722628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.506307 (E_RNA)
where:
Base-Base interactions energy: -277.817
where: short stacking energy: -114.835
Base-Backbone interact. energy: -0.851
local terms energy: -153.837562
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -38.780
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -27.893
Dist. restrs. and SS energy: 5.784 (S_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: 91
Temperature: 1.100000
Total energy: -499.199631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.730123 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -147.710
Base-Backbone interact. energy: -0.007
local terms energy: -172.014435
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -33.525
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -402.146561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.146561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.068540 (E_RNA)
where:
Base-Base interactions energy: -248.035
where: short stacking energy: -117.595
Base-Backbone interact. energy: -0.140
local terms energy: -161.894009
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -38.390
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -33.932
Dist. restrs. and SS energy: 7.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -353.268699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.268699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.212343 (E_RNA)
where:
Base-Base interactions energy: -229.006
where: short stacking energy: -92.397
Base-Backbone interact. energy: -0.732
local terms energy: -130.474914
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -33.887
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -25.944
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -359.817742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.817742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.379002 (E_RNA)
where:
Base-Base interactions energy: -237.506
where: short stacking energy: -99.347
Base-Backbone interact. energy: -0.321
local terms energy: -128.552868
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -24.278
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -300.470217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.470217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.639317 (E_RNA)
where:
Base-Base interactions energy: -175.822
where: short stacking energy: -71.862
Base-Backbone interact. energy: -0.208
local terms energy: -133.819365
where:
bonds (distance) C4'-P energy: -31.497
bonds (distance) P-C4' energy: -33.385
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -19.633
Dist. restrs. and SS energy: 9.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -159.649894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.649894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.298652 (E_RNA)
where:
Base-Base interactions energy: -81.208
where: short stacking energy: -53.598
Base-Backbone interact. energy: -0.690
local terms energy: -90.400228
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: 0.911
Dist. restrs. and SS energy: 12.649 (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: 4
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -569.168965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.912076 (E_RNA)
where:
Base-Base interactions energy: -390.921
where: short stacking energy: -171.249
Base-Backbone interact. energy: -0.053
local terms energy: -183.937205
where:
bonds (distance) C4'-P energy: -35.087
bonds (distance) P-C4' energy: -36.749
flat angles C4'-P-C4' energy: -34.917
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -53.222
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -539.762911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.762911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.073006 (E_RNA)
where:
Base-Base interactions energy: -372.478
where: short stacking energy: -167.923
Base-Backbone interact. energy: -0.624
local terms energy: -173.047836
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -36.913
flat angles P-C4'-P energy: -27.861
tors. eta vs tors. theta energy: -53.369
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -532.137165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.137165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.587570 (E_RNA)
where:
Base-Base interactions energy: -378.614
where: short stacking energy: -158.084
Base-Backbone interact. energy: -0.414
local terms energy: -162.581585
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -44.279
Dist. restrs. and SS energy: 7.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -488.427879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.427879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.201030 (E_RNA)
where:
Base-Base interactions energy: -344.577
where: short stacking energy: -151.424
Base-Backbone interact. energy: -0.169
local terms energy: -151.455141
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -42.572
Dist. restrs. and SS energy: 7.773 (S_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: 92
Temperature: 1.100000
Total energy: -409.105348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.105348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.134376 (E_RNA)
where:
Base-Base interactions energy: -271.149
where: short stacking energy: -136.143
Base-Backbone interact. energy: -0.491
local terms energy: -144.858461
where:
bonds (distance) C4'-P energy: -15.380
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -38.801
Dist. restrs. and SS energy: 7.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -507.279750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.279750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.781252 (E_RNA)
where:
Base-Base interactions energy: -342.472
where: short stacking energy: -156.923
Base-Backbone interact. energy: -0.020
local terms energy: -171.381255
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -40.086
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -348.594715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.005366 (E_RNA)
where:
Base-Base interactions energy: -226.664
where: short stacking energy: -96.817
Base-Backbone interact. energy: 0.260
local terms energy: -128.600923
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -20.879
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -337.020523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.020523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.364837 (E_RNA)
where:
Base-Base interactions energy: -217.593
where: short stacking energy: -100.906
Base-Backbone interact. energy: -0.493
local terms energy: -126.278315
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -21.466
Dist. restrs. and SS energy: 7.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -322.192082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.192082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.221771 (E_RNA)
where:
Base-Base interactions energy: -214.350
where: short stacking energy: -91.598
Base-Backbone interact. energy: -2.026
local terms energy: -113.845340
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -25.006
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 8.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -174.778879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.778879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.739395 (E_RNA)
where:
Base-Base interactions energy: -87.894
where: short stacking energy: -42.153
Base-Backbone interact. energy: -0.819
local terms energy: -95.417667
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -22.115
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -0.128
Dist. restrs. and SS energy: 8.961 (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: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -572.086146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.086146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.793036 (E_RNA)
where:
Base-Base interactions energy: -395.468
where: short stacking energy: -167.699
Base-Backbone interact. energy: 0.817
local terms energy: -185.142386
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -35.420
flat angles C4'-P-C4' energy: -35.958
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -57.513
Dist. restrs. and SS energy: 7.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -548.309311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.191836 (E_RNA)
where:
Base-Base interactions energy: -388.698
where: short stacking energy: -155.404
Base-Backbone interact. energy: 2.133
local terms energy: -168.627097
where:
bonds (distance) C4'-P energy: -34.623
bonds (distance) P-C4' energy: -35.811
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -45.684
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -508.469857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.469857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.885329 (E_RNA)
where:
Base-Base interactions energy: -359.201
where: short stacking energy: -169.790
Base-Backbone interact. energy: -0.914
local terms energy: -155.770346
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -43.127
Dist. restrs. and SS energy: 7.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -502.225062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.225062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.836644 (E_RNA)
where:
Base-Base interactions energy: -348.939
where: short stacking energy: -147.455
Base-Backbone interact. energy: -0.183
local terms energy: -158.714344
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -432.141343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.667482 (E_RNA)
where:
Base-Base interactions energy: -293.566
where: short stacking energy: -144.024
Base-Backbone interact. energy: -0.160
local terms energy: -144.941857
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -22.216
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -522.150366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.150366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.468092 (E_RNA)
where:
Base-Base interactions energy: -347.150
where: short stacking energy: -157.513
Base-Backbone interact. energy: 1.197
local terms energy: -182.514501
where:
bonds (distance) C4'-P energy: -36.293
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -53.281
Dist. restrs. and SS energy: 6.318 (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: 93
Temperature: 1.200000
Total energy: -383.040026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.040026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.280856 (E_RNA)
where:
Base-Base interactions energy: -257.160
where: short stacking energy: -112.017
Base-Backbone interact. energy: -0.957
local terms energy: -131.162957
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -32.403
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -27.068
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -323.309281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.309281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.297692 (E_RNA)
where:
Base-Base interactions energy: -206.686
where: short stacking energy: -86.454
Base-Backbone interact. energy: -1.506
local terms energy: -125.702778
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -22.649
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -26.594
Dist. restrs. and SS energy: 8.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -339.672428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.942502 (E_RNA)
where:
Base-Base interactions energy: -224.972
where: short stacking energy: -106.991
Base-Backbone interact. energy: 2.092
local terms energy: -124.062439
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -27.830
Dist. restrs. and SS energy: 7.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -157.628055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.307387 (E_RNA)
where:
Base-Base interactions energy: -57.046
where: short stacking energy: -28.520
Base-Backbone interact. energy: -3.094
local terms energy: -108.166870
where:
bonds (distance) C4'-P energy: -34.546
bonds (distance) P-C4' energy: -33.021
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: 6.937
Dist. restrs. and SS energy: 10.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -568.237039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.248716 (E_RNA)
where:
Base-Base interactions energy: -388.330
where: short stacking energy: -165.539
Base-Backbone interact. energy: 1.988
local terms energy: -188.906276
where:
bonds (distance) C4'-P energy: -36.470
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -40.904
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -51.440
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -566.166453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.166453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.354460 (E_RNA)
where:
Base-Base interactions energy: -404.674
where: short stacking energy: -173.781
Base-Backbone interact. energy: 0.637
local terms energy: -169.516068
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -37.653
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -534.632703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.632703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.593347 (E_RNA)
where:
Base-Base interactions energy: -360.770
where: short stacking energy: -161.602
Base-Backbone interact. energy: -0.750
local terms energy: -179.073418
where:
bonds (distance) C4'-P energy: -36.631
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -53.234
Dist. restrs. and SS energy: 5.961 (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: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -499.822627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.822627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.541060 (E_RNA)
where:
Base-Base interactions energy: -334.218
where: short stacking energy: -143.209
Base-Backbone interact. energy: -0.154
local terms energy: -171.168461
where:
bonds (distance) C4'-P energy: -32.864
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -38.510
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -44.979
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -511.745278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.745278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.598964 (E_RNA)
where:
Base-Base interactions energy: -343.426
where: short stacking energy: -158.062
Base-Backbone interact. energy: -0.821
local terms energy: -173.351210
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -34.673
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -29.047
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -427.600008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.352793 (E_RNA)
where:
Base-Base interactions energy: -281.675
where: short stacking energy: -121.872
Base-Backbone interact. energy: -0.791
local terms energy: -152.886972
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -35.662
Dist. restrs. and SS energy: 7.753 (S_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: 94
Temperature: 1.200000
Total energy: -387.954908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.954908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.594090 (E_RNA)
where:
Base-Base interactions energy: -258.659
where: short stacking energy: -123.856
Base-Backbone interact. energy: 0.357
local terms energy: -136.291784
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -25.543
Dist. restrs. and SS energy: 6.639 (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: 10
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -371.826106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.826106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.696070 (E_RNA)
where:
Base-Base interactions energy: -230.352
where: short stacking energy: -106.982
Base-Backbone interact. energy: 0.635
local terms energy: -149.315090
where:
bonds (distance) C4'-P energy: -33.981
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -35.975
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -29.760
Dist. restrs. and SS energy: 6.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -332.493668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.493668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.433757 (E_RNA)
where:
Base-Base interactions energy: -207.156
where: short stacking energy: -100.222
Base-Backbone interact. energy: -1.232
local terms energy: -132.045527
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -23.390
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -173.291720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.291720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.702271 (E_RNA)
where:
Base-Base interactions energy: -73.360
where: short stacking energy: -48.645
Base-Backbone interact. energy: -0.802
local terms energy: -107.869627
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -0.655
Dist. restrs. and SS energy: 8.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -561.723459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.857139 (E_RNA)
where:
Base-Base interactions energy: -386.612
where: short stacking energy: -170.769
Base-Backbone interact. energy: -0.012
local terms energy: -182.233574
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -35.556
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -30.450
tors. eta vs tors. theta energy: -54.219
Dist. restrs. and SS energy: 7.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -553.150889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.813986 (E_RNA)
where:
Base-Base interactions energy: -395.450
where: short stacking energy: -150.899
Base-Backbone interact. energy: 0.709
local terms energy: -168.937123
where:
bonds (distance) C4'-P energy: -20.201
bonds (distance) P-C4' energy: -35.475
flat angles C4'-P-C4' energy: -35.935
flat angles P-C4'-P energy: -29.986
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 7.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -533.947252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.760919 (E_RNA)
where:
Base-Base interactions energy: -361.572
where: short stacking energy: -167.193
Base-Backbone interact. energy: -0.567
local terms energy: -178.621460
where:
bonds (distance) C4'-P energy: -34.728
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -52.924
Dist. restrs. and SS energy: 6.814 (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: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -509.406751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.215073 (E_RNA)
where:
Base-Base interactions energy: -357.296
where: short stacking energy: -166.478
Base-Backbone interact. energy: -0.247
local terms energy: -158.671749
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -17.508
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -467.519028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.519028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.716901 (E_RNA)
where:
Base-Base interactions energy: -318.196
where: short stacking energy: -142.764
Base-Backbone interact. energy: 0.484
local terms energy: -157.004380
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -44.697
Dist. restrs. and SS energy: 7.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -418.130898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.130898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.985337 (E_RNA)
where:
Base-Base interactions energy: -280.102
where: short stacking energy: -130.801
Base-Backbone interact. energy: -0.424
local terms energy: -145.795796
where:
bonds (distance) C4'-P energy: -26.999
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -36.587
Dist. restrs. and SS energy: 7.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -400.025588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.025588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.730217 (E_RNA)
where:
Base-Base interactions energy: -252.092
where: short stacking energy: -116.158
Base-Backbone interact. energy: -0.359
local terms energy: -154.279696
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -36.352
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -31.666
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -341.302759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.302759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.147949 (E_RNA)
where:
Base-Base interactions energy: -218.985
where: short stacking energy: -98.118
Base-Backbone interact. energy: -0.184
local terms energy: -129.287945
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -34.533
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -22.540
Dist. restrs. and SS energy: 6.845 (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: 6
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -302.258566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.258566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.021517 (E_RNA)
where:
Base-Base interactions energy: -198.174
where: short stacking energy: -97.659
Base-Backbone interact. energy: -0.766
local terms energy: -110.081808
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -6.246
tors. eta vs tors. theta energy: -21.328
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -148.839232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.839232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.040187 (E_RNA)
where:
Base-Base interactions energy: -82.106
where: short stacking energy: -44.364
Base-Backbone interact. energy: -0.705
local terms energy: -73.228618
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -22.374
flat angles P-C4'-P energy: -7.010
tors. eta vs tors. theta energy: 8.600
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -557.625102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.625102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.591248 (E_RNA)
where:
Base-Base interactions energy: -401.672
where: short stacking energy: -172.840
Base-Backbone interact. energy: 1.101
local terms energy: -164.384912
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -33.826
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -44.468
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -536.851394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.851394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.386949 (E_RNA)
where:
Base-Base interactions energy: -361.240
where: short stacking energy: -167.190
Base-Backbone interact. energy: -0.761
local terms energy: -181.386518
where:
bonds (distance) C4'-P energy: -36.189
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -51.943
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -532.568518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.568518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.531681 (E_RNA)
where:
Base-Base interactions energy: -359.882
where: short stacking energy: -153.143
Base-Backbone interact. energy: -0.735
local terms energy: -177.914381
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -39.790
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -52.747
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -527.530617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.530617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.360352 (E_RNA)
where:
Base-Base interactions energy: -359.999
where: short stacking energy: -152.913
Base-Backbone interact. energy: -0.244
local terms energy: -174.117509
where:
bonds (distance) C4'-P energy: -36.960
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -30.006
tors. eta vs tors. theta energy: -49.071
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -462.176998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.843217 (E_RNA)
where:
Base-Base interactions energy: -314.988
where: short stacking energy: -132.571
Base-Backbone interact. energy: -0.519
local terms energy: -154.336461
where:
bonds (distance) C4'-P energy: -32.726
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -38.145
Dist. restrs. and SS energy: 7.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -408.014891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.014891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.884295 (E_RNA)
where:
Base-Base interactions energy: -272.070
where: short stacking energy: -111.043
Base-Backbone interact. energy: -0.155
local terms energy: -141.660054
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -25.052
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -32.971
Dist. restrs. and SS energy: 5.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -388.191105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.191105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.157701 (E_RNA)
where:
Base-Base interactions energy: -254.276
where: short stacking energy: -113.071
Base-Backbone interact. energy: -0.562
local terms energy: -139.319535
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -32.818
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -333.846486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.699861 (E_RNA)
where:
Base-Base interactions energy: -212.788
where: short stacking energy: -102.222
Base-Backbone interact. energy: -0.533
local terms energy: -129.378827
where:
bonds (distance) C4'-P energy: -32.504
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -17.592
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: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -300.277528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.277528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.865606 (E_RNA)
where:
Base-Base interactions energy: -189.094
where: short stacking energy: -97.827
Base-Backbone interact. energy: 0.149
local terms energy: -116.928599
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -13.278
tors. eta vs tors. theta energy: -19.179
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -164.502310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.502310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.205593 (E_RNA)
where:
Base-Base interactions energy: -64.440
where: short stacking energy: -43.608
Base-Backbone interact. energy: -0.082
local terms energy: -113.683403
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -1.309
Dist. restrs. and SS energy: 13.703 (S_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: 97
Temperature: 0.900000
Total energy: -564.974722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.974722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.304235 (E_RNA)
where:
Base-Base interactions energy: -401.014
where: short stacking energy: -165.334
Base-Backbone interact. energy: -0.715
local terms energy: -170.575267
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -36.308
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -539.668496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.426605 (E_RNA)
where:
Base-Base interactions energy: -359.761
where: short stacking energy: -167.429
Base-Backbone interact. energy: -0.258
local terms energy: -187.407639
where:
bonds (distance) C4'-P energy: -31.949
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -36.856
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -56.301
Dist. restrs. and SS energy: 7.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -555.530574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.530574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.488969 (E_RNA)
where:
Base-Base interactions energy: -371.479
where: short stacking energy: -168.700
Base-Backbone interact. energy: -0.024
local terms energy: -191.985971
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -42.472
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -55.726
Dist. restrs. and SS energy: 7.958 (S_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: -528.262192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.262192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.427922 (E_RNA)
where:
Base-Base interactions energy: -363.821
where: short stacking energy: -158.858
Base-Backbone interact. energy: -0.331
local terms energy: -171.275752
where:
bonds (distance) C4'-P energy: -31.511
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 7.166 (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: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -426.853087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.709152 (E_RNA)
where:
Base-Base interactions energy: -284.116
where: short stacking energy: -124.369
Base-Backbone interact. energy: -0.253
local terms energy: -149.339996
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -33.407
Dist. restrs. and SS energy: 6.856 (S_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: 97
Temperature: 1.150000
Total energy: -383.116971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.116971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.778574 (E_RNA)
where:
Base-Base interactions energy: -249.373
where: short stacking energy: -113.521
Base-Backbone interact. energy: -1.805
local terms energy: -138.600812
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -15.557
tors. eta vs tors. theta energy: -31.871
Dist. restrs. and SS energy: 6.662 (S_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: 97
Temperature: 1.200000
Total energy: -382.254514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.254514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.192377 (E_RNA)
where:
Base-Base interactions energy: -250.839
where: short stacking energy: -105.656
Base-Backbone interact. energy: -0.122
local terms energy: -138.231882
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -37.274
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -30.205
Dist. restrs. and SS energy: 6.938 (S_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: 97
Temperature: 1.250000
Total energy: -314.027234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.600843 (E_RNA)
where:
Base-Base interactions energy: -188.678
where: short stacking energy: -81.915
Base-Backbone interact. energy: 1.005
local terms energy: -133.293502
where:
bonds (distance) C4'-P energy: -29.416
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -18.167
Dist. restrs. and SS energy: 5.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -309.998726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.998726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.078036 (E_RNA)
where:
Base-Base interactions energy: -200.429
where: short stacking energy: -88.253
Base-Backbone interact. energy: -0.446
local terms energy: -116.384178
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -23.033
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -171.013699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.013699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.413790 (E_RNA)
where:
Base-Base interactions energy: -96.614
where: short stacking energy: -37.281
Base-Backbone interact. energy: 0.052
local terms energy: -87.852750
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -22.881
flat angles P-C4'-P energy: -16.089
tors. eta vs tors. theta energy: 5.819
Dist. restrs. and SS energy: 13.400 (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: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -560.020073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.020073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.493663 (E_RNA)
where:
Base-Base interactions energy: -388.384
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.068
local terms energy: -179.041733
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -41.329
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -43.068
Dist. restrs. and SS energy: 7.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -527.384077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.384077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.908766 (E_RNA)
where:
Base-Base interactions energy: -357.906
where: short stacking energy: -164.533
Base-Backbone interact. energy: -1.873
local terms energy: -175.129785
where:
bonds (distance) C4'-P energy: -36.515
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -53.184
Dist. restrs. and SS energy: 7.525 (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: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -540.694104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.694104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.856733 (E_RNA)
where:
Base-Base interactions energy: -368.178
where: short stacking energy: -158.190
Base-Backbone interact. energy: -0.107
local terms energy: -179.570849
where:
bonds (distance) C4'-P energy: -35.484
bonds (distance) P-C4' energy: -34.865
flat angles C4'-P-C4' energy: -33.416
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -53.329
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -548.130569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.130569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.282161 (E_RNA)
where:
Base-Base interactions energy: -370.281
where: short stacking energy: -159.392
Base-Backbone interact. energy: -0.041
local terms energy: -184.960978
where:
bonds (distance) C4'-P energy: -36.230
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -55.448
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -456.394120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.002923 (E_RNA)
where:
Base-Base interactions energy: -303.490
where: short stacking energy: -136.505
Base-Backbone interact. energy: -0.128
local terms energy: -158.385070
where:
bonds (distance) C4'-P energy: -35.558
bonds (distance) P-C4' energy: -22.743
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -399.260686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.260686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.379632 (E_RNA)
where:
Base-Base interactions energy: -251.075
where: short stacking energy: -121.279
Base-Backbone interact. energy: -0.731
local terms energy: -153.573357
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -36.946
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -37.676
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -403.574394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.574394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.681597 (E_RNA)
where:
Base-Base interactions energy: -261.317
where: short stacking energy: -126.433
Base-Backbone interact. energy: -0.256
local terms energy: -148.108323
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -35.515
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: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -320.832353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.741531 (E_RNA)
where:
Base-Base interactions energy: -195.241
where: short stacking energy: -97.048
Base-Backbone interact. energy: -0.171
local terms energy: -133.329176
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -22.333
Dist. restrs. and SS energy: 7.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -314.625544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.898645 (E_RNA)
where:
Base-Base interactions energy: -210.177
where: short stacking energy: -90.885
Base-Backbone interact. energy: 3.626
local terms energy: -115.433355
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 7.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -170.538639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.538639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.275440 (E_RNA)
where:
Base-Base interactions energy: -98.916
where: short stacking energy: -76.696
Base-Backbone interact. energy: 0.600
local terms energy: -85.960301
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -3.081
Dist. restrs. and SS energy: 13.737 (S_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: 99
Temperature: 0.900000
Total energy: -566.487544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.011230 (E_RNA)
where:
Base-Base interactions energy: -401.802
where: short stacking energy: -168.321
Base-Backbone interact. energy: 0.861
local terms energy: -173.070349
where:
bonds (distance) C4'-P energy: -33.842
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 7.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -544.615135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.700380 (E_RNA)
where:
Base-Base interactions energy: -368.433
where: short stacking energy: -167.240
Base-Backbone interact. energy: -0.530
local terms energy: -182.737114
where:
bonds (distance) C4'-P energy: -32.807
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -38.939
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 7.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -527.184988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.184988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.321190 (E_RNA)
where:
Base-Base interactions energy: -361.296
where: short stacking energy: -161.226
Base-Backbone interact. energy: 0.308
local terms energy: -173.333481
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -39.025
flat angles C4'-P-C4' energy: -40.356
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -530.093944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.545089 (E_RNA)
where:
Base-Base interactions energy: -378.374
where: short stacking energy: -152.219
Base-Backbone interact. energy: -0.335
local terms energy: -158.835578
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -24.088
flat angles C4'-P-C4' energy: -41.265
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 7.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -457.601148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.419572 (E_RNA)
where:
Base-Base interactions energy: -313.461
where: short stacking energy: -142.659
Base-Backbone interact. energy: -0.597
local terms energy: -151.360980
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -44.345
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -405.928996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.928996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.401865 (E_RNA)
where:
Base-Base interactions energy: -271.929
where: short stacking energy: -109.449
Base-Backbone interact. energy: -0.302
local terms energy: -139.170403
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -33.568
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -391.134319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.134319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.149882 (E_RNA)
where:
Base-Base interactions energy: -260.436
where: short stacking energy: -108.264
Base-Backbone interact. energy: -0.275
local terms energy: -136.439254
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -20.608
tors. eta vs tors. theta energy: -28.929
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -350.473817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.374044 (E_RNA)
where:
Base-Base interactions energy: -234.331
where: short stacking energy: -92.729
Base-Backbone interact. energy: 0.003
local terms energy: -124.793400
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -34.451
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -20.874
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -311.756292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.756292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.336984 (E_RNA)
where:
Base-Base interactions energy: -203.245
where: short stacking energy: -87.669
Base-Backbone interact. energy: -0.147
local terms energy: -113.944990
where:
bonds (distance) C4'-P energy: -22.308
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -15.961
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -145.626258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.937484 (E_RNA)
where:
Base-Base interactions energy: -64.207
where: short stacking energy: -41.954
Base-Backbone interact. energy: -1.355
local terms energy: -86.375912
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -16.271
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: 2.013
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: 1, replica: 3
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -562.349635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.349635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.115023 (E_RNA)
where:
Base-Base interactions energy: -394.716
where: short stacking energy: -153.443
Base-Backbone interact. energy: 0.609
local terms energy: -176.008010
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 7.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -557.310216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.310216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.513071 (E_RNA)
where:
Base-Base interactions energy: -388.638
where: short stacking energy: -168.657
Base-Backbone interact. energy: -0.352
local terms energy: -174.523685
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -37.825
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -52.766
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -546.686311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.280521 (E_RNA)
where:
Base-Base interactions energy: -386.885
where: short stacking energy: -158.368
Base-Backbone interact. energy: -0.187
local terms energy: -166.208910
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -53.345
Dist. restrs. and SS energy: 6.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -526.454839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.921393 (E_RNA)
where:
Base-Base interactions energy: -373.115
where: short stacking energy: -163.932
Base-Backbone interact. energy: 0.162
local terms energy: -160.967894
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 7.467 (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: 5
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -451.514393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.365789 (E_RNA)
where:
Base-Base interactions energy: -299.372
where: short stacking energy: -140.288
Base-Backbone interact. energy: -0.185
local terms energy: -158.809194
where:
bonds (distance) C4'-P energy: -33.919
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -38.484
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -39.728
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -435.411541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.411541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.448303 (E_RNA)
where:
Base-Base interactions energy: -287.893
where: short stacking energy: -117.960
Base-Backbone interact. energy: -0.089
local terms energy: -154.466778
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -36.836
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -371.621550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.621550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.559003 (E_RNA)
where:
Base-Base interactions energy: -251.775
where: short stacking energy: -105.287
Base-Backbone interact. energy: -0.453
local terms energy: -126.331561
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -35.346
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 6.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -345.864341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.864341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.238594 (E_RNA)
where:
Base-Base interactions energy: -234.633
where: short stacking energy: -99.521
Base-Backbone interact. energy: 0.142
local terms energy: -117.951352
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -18.032
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -30.149
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -323.502905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.502905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.594728 (E_RNA)
where:
Base-Base interactions energy: -205.068
where: short stacking energy: -89.297
Base-Backbone interact. energy: -0.839
local terms energy: -125.688720
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -34.475
flat angles C4'-P-C4' energy: -37.567
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 8.092 (S_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: 100
Temperature: 1.350000
Total energy: -182.443150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.193238 (E_RNA)
where:
Base-Base interactions energy: -89.619
where: short stacking energy: -39.518
Base-Backbone interact. energy: -0.190
local terms energy: -103.383909
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -17.575
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -2.128
Dist. restrs. and SS energy: 10.750 (S_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: 101
Temperature: 0.900000
Total energy: -569.735471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.735471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.649815 (E_RNA)
where:
Base-Base interactions energy: -397.138
where: short stacking energy: -168.873
Base-Backbone interact. energy: -0.267
local terms energy: -179.244552
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -39.752
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -50.953
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -567.512895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.512895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.044600 (E_RNA)
where:
Base-Base interactions energy: -387.393
where: short stacking energy: -182.702
Base-Backbone interact. energy: -0.005
local terms energy: -185.647077
where:
bonds (distance) C4'-P energy: -32.679
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -39.214
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -58.170
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -539.204430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.204430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.165812 (E_RNA)
where:
Base-Base interactions energy: -378.351
where: short stacking energy: -168.635
Base-Backbone interact. energy: -0.259
local terms energy: -167.555733
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -52.389
Dist. restrs. and SS energy: 6.961 (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: 101
Temperature: 1.050000
Total energy: -518.736563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.736563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.939601 (E_RNA)
where:
Base-Base interactions energy: -348.940
where: short stacking energy: -153.258
Base-Backbone interact. energy: 0.608
local terms energy: -177.607468
where:
bonds (distance) C4'-P energy: -37.702
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -458.132103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.292873 (E_RNA)
where:
Base-Base interactions energy: -305.493
where: short stacking energy: -146.714
Base-Backbone interact. energy: -0.969
local terms energy: -157.830688
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -35.917
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -38.733
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -419.718501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.718501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.116165 (E_RNA)
where:
Base-Base interactions energy: -271.251
where: short stacking energy: -131.762
Base-Backbone interact. energy: -0.914
local terms energy: -153.951305
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -40.546
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -400.869680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.047803 (E_RNA)
where:
Base-Base interactions energy: -264.540
where: short stacking energy: -116.571
Base-Backbone interact. energy: -0.162
local terms energy: -142.346548
where:
bonds (distance) C4'-P energy: -16.598
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -36.146
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -30.969
Dist. restrs. and SS energy: 6.178 (S_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: 101
Temperature: 1.250000
Total energy: -319.154483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.089047 (E_RNA)
where:
Base-Base interactions energy: -215.633
where: short stacking energy: -103.268
Base-Backbone interact. energy: 1.337
local terms energy: -112.805668
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -26.718
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -18.967
Dist. restrs. and SS energy: 6.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -335.720973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.720973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.754432 (E_RNA)
where:
Base-Base interactions energy: -215.134
where: short stacking energy: -89.039
Base-Backbone interact. energy: -0.387
local terms energy: -125.233919
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -22.281
Dist. restrs. and SS energy: 5.033 (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: 101
Temperature: 1.350000
Total energy: -162.387123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.387123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.349696 (E_RNA)
where:
Base-Base interactions energy: -77.798
where: short stacking energy: -46.195
Base-Backbone interact. energy: -2.570
local terms energy: -96.981437
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -17.391
tors. eta vs tors. theta energy: 6.519
Dist. restrs. and SS energy: 14.963 (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: 4
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -574.515015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.515006 (E_RNA)
where:
Base-Base interactions energy: -397.728
where: short stacking energy: -170.876
Base-Backbone interact. energy: -0.709
local terms energy: -182.077607
where:
bonds (distance) C4'-P energy: -32.251
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -57.993
Dist. restrs. and SS energy: 6.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -563.557154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.557154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.925631 (E_RNA)
where:
Base-Base interactions energy: -400.419
where: short stacking energy: -165.908
Base-Backbone interact. energy: 2.841
local terms energy: -173.348031
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -38.791
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -535.737853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.024615 (E_RNA)
where:
Base-Base interactions energy: -360.990
where: short stacking energy: -170.364
Base-Backbone interact. energy: -0.047
local terms energy: -180.987757
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -36.908
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -54.280
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -524.146547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.146547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.164370 (E_RNA)
where:
Base-Base interactions energy: -357.098
where: short stacking energy: -165.302
Base-Backbone interact. energy: -0.199
local terms energy: -172.866716
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -37.736
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -425.886160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.106532 (E_RNA)
where:
Base-Base interactions energy: -281.195
where: short stacking energy: -124.401
Base-Backbone interact. energy: -0.216
local terms energy: -151.144023
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -34.386
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -28.875
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -448.490766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.490766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.352662 (E_RNA)
where:
Base-Base interactions energy: -300.423
where: short stacking energy: -129.958
Base-Backbone interact. energy: -0.275
local terms energy: -153.654248
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -36.252
flat angles C4'-P-C4' energy: -35.279
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -35.002
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -383.185491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.185491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.267891 (E_RNA)
where:
Base-Base interactions energy: -252.042
where: short stacking energy: -111.037
Base-Backbone interact. energy: -0.456
local terms energy: -136.770191
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -30.115
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -328.881501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.881501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.269809 (E_RNA)
where:
Base-Base interactions energy: -207.608
where: short stacking energy: -98.865
Base-Backbone interact. energy: -2.953
local terms energy: -127.767884
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -22.004
Dist. restrs. and SS energy: 7.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -321.093865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.093865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.242671 (E_RNA)
where:
Base-Base interactions energy: -200.332
where: short stacking energy: -93.492
Base-Backbone interact. energy: 0.365
local terms energy: -128.275683
where:
bonds (distance) C4'-P energy: -37.061
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -11.265
tors. eta vs tors. theta energy: -22.402
Dist. restrs. and SS energy: 7.149 (S_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: 102
Temperature: 1.350000
Total energy: -159.495023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.495023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.212279 (E_RNA)
where:
Base-Base interactions energy: -69.341
where: short stacking energy: -49.417
Base-Backbone interact. energy: 3.223
local terms energy: -104.347801
where:
bonds (distance) C4'-P energy: -33.725
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -23.196
flat angles P-C4'-P energy: -13.798
tors. eta vs tors. theta energy: 2.744
Dist. restrs. and SS energy: 10.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -577.952391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.952391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.923229 (E_RNA)
where:
Base-Base interactions energy: -399.248
where: short stacking energy: -172.483
Base-Backbone interact. energy: -0.453
local terms energy: -184.221433
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -35.372
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -55.465
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -552.466192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.466192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.909157 (E_RNA)
where:
Base-Base interactions energy: -388.774
where: short stacking energy: -161.233
Base-Backbone interact. energy: -0.555
local terms energy: -170.579267
where:
bonds (distance) C4'-P energy: -33.703
bonds (distance) P-C4' energy: -34.752
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -564.968001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.968001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.682787 (E_RNA)
where:
Base-Base interactions energy: -387.625
where: short stacking energy: -159.073
Base-Backbone interact. energy: -0.097
local terms energy: -183.960529
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -42.358
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -53.107
Dist. restrs. and SS energy: 6.715 (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: 2
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -526.891273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.996886 (E_RNA)
where:
Base-Base interactions energy: -361.341
where: short stacking energy: -158.294
Base-Backbone interact. energy: -0.046
local terms energy: -171.609113
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -41.278
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -418.061902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.950681 (E_RNA)
where:
Base-Base interactions energy: -280.521
where: short stacking energy: -132.659
Base-Backbone interact. energy: -0.549
local terms energy: -143.879965
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -31.363
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -36.324
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -455.157858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.157858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.679699 (E_RNA)
where:
Base-Base interactions energy: -297.880
where: short stacking energy: -132.278
Base-Backbone interact. energy: 0.656
local terms energy: -164.456587
where:
bonds (distance) C4'-P energy: -34.245
bonds (distance) P-C4' energy: -38.245
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -39.007
Dist. restrs. and SS energy: 6.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -379.050085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.050085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.322496 (E_RNA)
where:
Base-Base interactions energy: -243.326
where: short stacking energy: -115.275
Base-Backbone interact. energy: -0.465
local terms energy: -141.531548
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -35.056
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -30.373
Dist. restrs. and SS energy: 6.272 (S_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: 103
Temperature: 1.250000
Total energy: -368.854656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.854656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.544929 (E_RNA)
where:
Base-Base interactions energy: -236.261
where: short stacking energy: -118.541
Base-Backbone interact. energy: -0.238
local terms energy: -140.046043
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -35.856
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -21.658
Dist. restrs. and SS energy: 7.690 (S_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: 103
Temperature: 1.300000
Total energy: -325.036867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.036867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.245403 (E_RNA)
where:
Base-Base interactions energy: -216.502
where: short stacking energy: -92.361
Base-Backbone interact. energy: -0.275
local terms energy: -115.768329
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -22.261
Dist. restrs. and SS energy: 7.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -151.763602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.763602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.998029 (E_RNA)
where:
Base-Base interactions energy: -62.451
where: short stacking energy: -38.948
Base-Backbone interact. energy: -0.164
local terms energy: -103.383284
where:
bonds (distance) C4'-P energy: -33.635
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: 7.063
Dist. restrs. and SS energy: 14.234 (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: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -582.581452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.916244 (E_RNA)
where:
Base-Base interactions energy: -404.886
where: short stacking energy: -171.448
Base-Backbone interact. energy: -0.117
local terms energy: -183.913272
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -35.560
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -58.116
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -563.389156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.389156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.056508 (E_RNA)
where:
Base-Base interactions energy: -386.741
where: short stacking energy: -166.561
Base-Backbone interact. energy: -0.672
local terms energy: -183.643538
where:
bonds (distance) C4'-P energy: -31.183
bonds (distance) P-C4' energy: -37.251
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -50.553
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: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -544.187648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.187648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.781632 (E_RNA)
where:
Base-Base interactions energy: -367.841
where: short stacking energy: -159.737
Base-Backbone interact. energy: -0.357
local terms energy: -181.583654
where:
bonds (distance) C4'-P energy: -37.937
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -50.399
Dist. restrs. and SS energy: 5.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -526.596943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.888049 (E_RNA)
where:
Base-Base interactions energy: -359.374
where: short stacking energy: -159.689
Base-Backbone interact. energy: -0.373
local terms energy: -173.141053
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -471.077866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.150390 (E_RNA)
where:
Base-Base interactions energy: -326.320
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.549
local terms energy: -151.281258
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -16.133
tors. eta vs tors. theta energy: -42.826
Dist. restrs. and SS energy: 7.073 (S_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: 104
Temperature: 1.150000
Total energy: -407.486379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.486379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.372142 (E_RNA)
where:
Base-Base interactions energy: -270.392
where: short stacking energy: -115.642
Base-Backbone interact. energy: -0.174
local terms energy: -144.806699
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -33.053
Dist. restrs. and SS energy: 7.886 (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: 8
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -367.101055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.101055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.051967 (E_RNA)
where:
Base-Base interactions energy: -233.212
where: short stacking energy: -112.537
Base-Backbone interact. energy: -0.338
local terms energy: -141.501560
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -25.249
Dist. restrs. and SS energy: 7.951 (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: 10
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -388.703754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.769602 (E_RNA)
where:
Base-Base interactions energy: -254.060
where: short stacking energy: -120.580
Base-Backbone interact. energy: -1.414
local terms energy: -140.295156
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -39.328
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -310.832318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.832318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.619579 (E_RNA)
where:
Base-Base interactions energy: -193.050
where: short stacking energy: -76.422
Base-Backbone interact. energy: -0.908
local terms energy: -124.661226
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 7.787 (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: 7
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -180.195038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.195038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.956438 (E_RNA)
where:
Base-Base interactions energy: -99.197
where: short stacking energy: -46.623
Base-Backbone interact. energy: -0.956
local terms energy: -88.803802
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -34.467
flat angles C4'-P-C4' energy: -16.727
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: 4.629
Dist. restrs. and SS energy: 8.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -576.407107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.740503 (E_RNA)
where:
Base-Base interactions energy: -386.551
where: short stacking energy: -172.928
Base-Backbone interact. energy: -0.044
local terms energy: -196.145188
where:
bonds (distance) C4'-P energy: -32.728
bonds (distance) P-C4' energy: -39.960
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -57.290
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -559.601922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.060863 (E_RNA)
where:
Base-Base interactions energy: -397.474
where: short stacking energy: -160.359
Base-Backbone interact. energy: 1.148
local terms energy: -168.735598
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -36.472
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -45.821
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -540.688678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.688678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.004617 (E_RNA)
where:
Base-Base interactions energy: -368.099
where: short stacking energy: -162.984
Base-Backbone interact. energy: 0.702
local terms energy: -179.965785
where:
bonds (distance) C4'-P energy: -32.766
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 6.316 (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: 2
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -517.608552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.608552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.197085 (E_RNA)
where:
Base-Base interactions energy: -354.226
where: short stacking energy: -155.863
Base-Backbone interact. energy: -0.010
local terms energy: -170.960305
where:
bonds (distance) C4'-P energy: -31.296
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 7.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -476.292340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.781191 (E_RNA)
where:
Base-Base interactions energy: -323.475
where: short stacking energy: -144.434
Base-Backbone interact. energy: -0.441
local terms energy: -158.865981
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -40.403
Dist. restrs. and SS energy: 6.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -401.985969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.247617 (E_RNA)
where:
Base-Base interactions energy: -264.084
where: short stacking energy: -117.452
Base-Backbone interact. energy: -0.282
local terms energy: -144.881960
where:
bonds (distance) C4'-P energy: -30.432
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -31.875
Dist. restrs. and SS energy: 7.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -362.070090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.070090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.652600 (E_RNA)
where:
Base-Base interactions energy: -223.941
where: short stacking energy: -106.118
Base-Backbone interact. energy: -0.612
local terms energy: -145.099809
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -38.205
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -27.293
Dist. restrs. and SS energy: 7.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -367.071171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.238123 (E_RNA)
where:
Base-Base interactions energy: -242.205
where: short stacking energy: -103.344
Base-Backbone interact. energy: -1.493
local terms energy: -131.842251
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -38.001
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -24.360
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -325.095079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.095079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.903258 (E_RNA)
where:
Base-Base interactions energy: -220.475
where: short stacking energy: -90.643
Base-Backbone interact. energy: 1.088
local terms energy: -112.516137
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -19.292
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -198.496861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.216976 (E_RNA)
where:
Base-Base interactions energy: -113.849
where: short stacking energy: -58.176
Base-Backbone interact. energy: 0.729
local terms energy: -100.096308
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -24.404
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -7.113
Dist. restrs. and SS energy: 14.720 (S_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: 106
Temperature: 0.900000
Total energy: -576.323043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.323043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.800286 (E_RNA)
where:
Base-Base interactions energy: -397.272
where: short stacking energy: -175.165
Base-Backbone interact. energy: -0.010
local terms energy: -186.518884
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -38.157
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -56.314
Dist. restrs. and SS energy: 7.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -559.315237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.315237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.332593 (E_RNA)
where:
Base-Base interactions energy: -385.921
where: short stacking energy: -162.860
Base-Backbone interact. energy: -0.833
local terms energy: -179.895304
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -36.836
flat angles P-C4'-P energy: -28.250
tors. eta vs tors. theta energy: -47.184
Dist. restrs. and SS energy: 7.017 (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: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -550.693122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.693122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.834316 (E_RNA)
where:
Base-Base interactions energy: -383.517
where: short stacking energy: -166.550
Base-Backbone interact. energy: -0.143
local terms energy: -175.353037
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -35.095
flat angles C4'-P-C4' energy: -40.802
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 7.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -512.380078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.228255 (E_RNA)
where:
Base-Base interactions energy: -344.790
where: short stacking energy: -148.257
Base-Backbone interact. energy: -0.029
local terms energy: -174.409318
where:
bonds (distance) C4'-P energy: -35.096
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -473.581788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.581788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.388357 (E_RNA)
where:
Base-Base interactions energy: -334.021
where: short stacking energy: -146.082
Base-Backbone interact. energy: 0.457
local terms energy: -146.824379
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -33.971
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -39.138
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: 6, replica: 9
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -425.641891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.641891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.185669 (E_RNA)
where:
Base-Base interactions energy: -286.245
where: short stacking energy: -121.471
Base-Backbone interact. energy: -0.088
local terms energy: -146.852627
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -34.840
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -33.226
Dist. restrs. and SS energy: 7.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -411.633987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.633987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.681263 (E_RNA)
where:
Base-Base interactions energy: -274.549
where: short stacking energy: -117.799
Base-Backbone interact. energy: -1.613
local terms energy: -142.519674
where:
bonds (distance) C4'-P energy: -30.428
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -33.964
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -342.048240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.048240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.065069 (E_RNA)
where:
Base-Base interactions energy: -223.060
where: short stacking energy: -99.259
Base-Backbone interact. energy: 0.586
local terms energy: -126.590473
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -25.535
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -336.421244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.421244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.656205 (E_RNA)
where:
Base-Base interactions energy: -214.018
where: short stacking energy: -93.157
Base-Backbone interact. energy: -0.152
local terms energy: -129.486181
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -26.170
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -186.231700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.662571 (E_RNA)
where:
Base-Base interactions energy: -87.730
where: short stacking energy: -42.979
Base-Backbone interact. energy: -0.382
local terms energy: -104.550884
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -3.276
Dist. restrs. and SS energy: 6.431 (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: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -581.869182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.869182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.332030 (E_RNA)
where:
Base-Base interactions energy: -405.187
where: short stacking energy: -178.244
Base-Backbone interact. energy: -0.082
local terms energy: -182.063539
where:
bonds (distance) C4'-P energy: -33.182
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -57.773
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -570.602372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.691026 (E_RNA)
where:
Base-Base interactions energy: -412.779
where: short stacking energy: -168.823
Base-Backbone interact. energy: 1.810
local terms energy: -167.383415
where:
bonds (distance) C4'-P energy: -34.864
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -565.432642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.432642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.272799 (E_RNA)
where:
Base-Base interactions energy: -398.251
where: short stacking energy: -177.485
Base-Backbone interact. energy: -0.164
local terms energy: -173.857654
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -27.781
tors. eta vs tors. theta energy: -51.878
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -509.284274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.284274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.943053 (E_RNA)
where:
Base-Base interactions energy: -340.941
where: short stacking energy: -152.558
Base-Backbone interact. energy: -0.751
local terms energy: -174.251023
where:
bonds (distance) C4'-P energy: -34.035
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -28.746
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 6.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -448.276286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.276286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.390323 (E_RNA)
where:
Base-Base interactions energy: -298.579
where: short stacking energy: -132.347
Base-Backbone interact. energy: 1.021
local terms energy: -157.833060
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -39.210
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -36.211
Dist. restrs. and SS energy: 7.114 (S_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: -452.270658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.916867 (E_RNA)
where:
Base-Base interactions energy: -298.229
where: short stacking energy: -134.219
Base-Backbone interact. energy: 0.111
local terms energy: -160.798845
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -43.488
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -414.939808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.939808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.743822 (E_RNA)
where:
Base-Base interactions energy: -272.372
where: short stacking energy: -123.874
Base-Backbone interact. energy: -0.167
local terms energy: -149.204590
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -33.416
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -294.003227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.003227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.037244 (E_RNA)
where:
Base-Base interactions energy: -179.024
where: short stacking energy: -91.478
Base-Backbone interact. energy: -0.887
local terms energy: -121.126490
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -10.661
tors. eta vs tors. theta energy: -23.610
Dist. restrs. and SS energy: 7.034 (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: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -365.377688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.377688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.037596 (E_RNA)
where:
Base-Base interactions energy: -231.761
where: short stacking energy: -103.893
Base-Backbone interact. energy: -0.461
local terms energy: -140.816171
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -30.862
Dist. restrs. and SS energy: 7.660 (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: 107
Temperature: 1.350000
Total energy: -178.271859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.586111 (E_RNA)
where:
Base-Base interactions energy: -104.477
where: short stacking energy: -48.036
Base-Backbone interact. energy: 0.461
local terms energy: -83.569992
where:
bonds (distance) C4'-P energy: -36.983
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -6.382
tors. eta vs tors. theta energy: -6.763
Dist. restrs. and SS energy: 9.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -584.070951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.070951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.911149 (E_RNA)
where:
Base-Base interactions energy: -401.920
where: short stacking energy: -185.290
Base-Backbone interact. energy: -0.184
local terms energy: -188.807150
where:
bonds (distance) C4'-P energy: -35.690
bonds (distance) P-C4' energy: -33.747
flat angles C4'-P-C4' energy: -36.931
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -56.090
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -548.637148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.637148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.172566 (E_RNA)
where:
Base-Base interactions energy: -379.938
where: short stacking energy: -146.486
Base-Backbone interact. energy: -0.327
local terms energy: -175.908061
where:
bonds (distance) C4'-P energy: -38.051
bonds (distance) P-C4' energy: -35.622
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -43.269
Dist. restrs. and SS energy: 7.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -558.781205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.781205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.801904 (E_RNA)
where:
Base-Base interactions energy: -388.241
where: short stacking energy: -170.997
Base-Backbone interact. energy: -0.314
local terms energy: -176.247366
where:
bonds (distance) C4'-P energy: -31.497
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -57.311
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -509.813209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.813209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.251867 (E_RNA)
where:
Base-Base interactions energy: -350.636
where: short stacking energy: -151.486
Base-Backbone interact. energy: -0.113
local terms energy: -165.502674
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -52.634
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -449.102108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.102108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.495957 (E_RNA)
where:
Base-Base interactions energy: -303.268
where: short stacking energy: -135.764
Base-Backbone interact. energy: -0.188
local terms energy: -152.039879
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -470.135600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.135600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.886069 (E_RNA)
where:
Base-Base interactions energy: -316.632
where: short stacking energy: -143.142
Base-Backbone interact. energy: -0.264
local terms energy: -161.162104
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -49.722
Dist. restrs. and SS energy: 6.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -402.051285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.051285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.592763 (E_RNA)
where:
Base-Base interactions energy: -264.977
where: short stacking energy: -119.968
Base-Backbone interact. energy: 0.673
local terms energy: -144.289350
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -31.694
Dist. restrs. and SS energy: 6.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -317.897808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.897808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.900492 (E_RNA)
where:
Base-Base interactions energy: -200.824
where: short stacking energy: -93.946
Base-Backbone interact. energy: -1.765
local terms energy: -123.754344
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -37.754
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -22.392
Dist. restrs. and SS energy: 8.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -325.512228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.854808 (E_RNA)
where:
Base-Base interactions energy: -219.731
where: short stacking energy: -95.530
Base-Backbone interact. energy: -1.020
local terms energy: -111.104477
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -20.907
flat angles C4'-P-C4' energy: -21.890
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -22.179
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -196.285895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.285895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.119213 (E_RNA)
where:
Base-Base interactions energy: -125.444
where: short stacking energy: -61.111
Base-Backbone interact. energy: -0.519
local terms energy: -82.156075
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -13.421
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: 5.023
Dist. restrs. and SS energy: 11.833 (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: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -576.156957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.156957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.228259 (E_RNA)
where:
Base-Base interactions energy: -392.227
where: short stacking energy: -174.520
Base-Backbone interact. energy: -0.909
local terms energy: -189.092612
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -37.710
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -57.433
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -546.844312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.020211 (E_RNA)
where:
Base-Base interactions energy: -384.489
where: short stacking energy: -153.925
Base-Backbone interact. energy: -1.956
local terms energy: -168.575185
where:
bonds (distance) C4'-P energy: -35.289
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -34.022
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 8.176 (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: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -553.331513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.585581 (E_RNA)
where:
Base-Base interactions energy: -381.417
where: short stacking energy: -161.522
Base-Backbone interact. energy: -0.193
local terms energy: -179.185163
where:
bonds (distance) C4'-P energy: -38.960
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 7.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -490.726284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.726284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.113844 (E_RNA)
where:
Base-Base interactions energy: -335.880
where: short stacking energy: -153.261
Base-Backbone interact. energy: -0.145
local terms energy: -162.088773
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -36.661
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 7.388 (S_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: 109
Temperature: 1.100000
Total energy: -450.739105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.739105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.517120 (E_RNA)
where:
Base-Base interactions energy: -305.816
where: short stacking energy: -138.807
Base-Backbone interact. energy: -0.292
local terms energy: -151.409249
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -44.739
Dist. restrs. and SS energy: 6.778 (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: 5
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -467.612244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.612244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.436374 (E_RNA)
where:
Base-Base interactions energy: -316.782
where: short stacking energy: -143.149
Base-Backbone interact. energy: -0.445
local terms energy: -156.209311
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 5.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -403.714054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.714054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.663587 (E_RNA)
where:
Base-Base interactions energy: -287.771
where: short stacking energy: -123.185
Base-Backbone interact. energy: -0.263
local terms energy: -122.629982
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -23.132
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -27.963
Dist. restrs. and SS energy: 6.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -357.788895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.568154 (E_RNA)
where:
Base-Base interactions energy: -233.242
where: short stacking energy: -112.455
Base-Backbone interact. energy: -1.329
local terms energy: -129.997410
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -22.593
Dist. restrs. and SS energy: 6.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -266.201245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.201245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.562587 (E_RNA)
where:
Base-Base interactions energy: -170.536
where: short stacking energy: -73.717
Base-Backbone interact. energy: -1.943
local terms energy: -105.306504
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -13.289
Dist. restrs. and SS energy: 11.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -184.560517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.560517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.350264 (E_RNA)
where:
Base-Base interactions energy: -109.860
where: short stacking energy: -58.671
Base-Backbone interact. energy: -0.246
local terms energy: -89.243960
where:
bonds (distance) C4'-P energy: -29.071
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -3.785
Dist. restrs. and SS energy: 14.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -583.529937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.529937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.408542 (E_RNA)
where:
Base-Base interactions energy: -408.047
where: short stacking energy: -172.058
Base-Backbone interact. energy: -0.870
local terms energy: -181.491056
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -31.425
tors. eta vs tors. theta energy: -55.669
Dist. restrs. and SS energy: 6.879 (S_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: 110
Temperature: 0.950000
Total energy: -555.632252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.578532 (E_RNA)
where:
Base-Base interactions energy: -395.847
where: short stacking energy: -171.771
Base-Backbone interact. energy: -1.075
local terms energy: -165.656395
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -36.163
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -544.937063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.024531 (E_RNA)
where:
Base-Base interactions energy: -374.254
where: short stacking energy: -157.988
Base-Backbone interact. energy: 0.422
local terms energy: -178.796816
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -37.128
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -524.576448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.429253 (E_RNA)
where:
Base-Base interactions energy: -363.495
where: short stacking energy: -153.331
Base-Backbone interact. energy: -0.279
local terms energy: -168.124131
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -37.552
flat angles C4'-P-C4' energy: -36.758
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -41.815
Dist. restrs. and SS energy: 6.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -437.630249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.630249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.280556 (E_RNA)
where:
Base-Base interactions energy: -300.846
where: short stacking energy: -136.612
Base-Backbone interact. energy: -0.789
local terms energy: -144.147924
where:
bonds (distance) C4'-P energy: -36.850
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -36.956
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -465.676599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.676599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.632229 (E_RNA)
where:
Base-Base interactions energy: -322.151
where: short stacking energy: -143.988
Base-Backbone interact. energy: -0.215
local terms energy: -150.267078
where:
bonds (distance) C4'-P energy: -34.300
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -41.613
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -375.151931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.151931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.140443 (E_RNA)
where:
Base-Base interactions energy: -238.996
where: short stacking energy: -113.973
Base-Backbone interact. energy: -1.516
local terms energy: -140.628234
where:
bonds (distance) C4'-P energy: -34.903
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -27.014
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -386.501948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.620560 (E_RNA)
where:
Base-Base interactions energy: -257.005
where: short stacking energy: -108.666
Base-Backbone interact. energy: -0.894
local terms energy: -135.721506
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -33.845
flat angles C4'-P-C4' energy: -27.584
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -28.640
Dist. restrs. and SS energy: 7.119 (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: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -288.924324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.924324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.841905 (E_RNA)
where:
Base-Base interactions energy: -172.172
where: short stacking energy: -78.697
Base-Backbone interact. energy: -0.039
local terms energy: -123.630972
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -35.933
flat angles C4'-P-C4' energy: -23.358
flat angles P-C4'-P energy: -14.726
tors. eta vs tors. theta energy: -23.577
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -155.655101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.655101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.241043 (E_RNA)
where:
Base-Base interactions energy: -74.800
where: short stacking energy: -51.952
Base-Backbone interact. energy: 1.399
local terms energy: -93.839929
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -32.251
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -13.264
tors. eta vs tors. theta energy: 6.603
Dist. restrs. and SS energy: 11.586 (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: 4
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -588.906187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.906187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.847402 (E_RNA)
where:
Base-Base interactions energy: -413.345
where: short stacking energy: -181.692
Base-Backbone interact. energy: -0.089
local terms energy: -182.412947
where:
bonds (distance) C4'-P energy: -35.521
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -39.176
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -56.659
Dist. restrs. and SS energy: 6.941 (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: 111
Temperature: 0.950000
Total energy: -551.429474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.429474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.501307 (E_RNA)
where:
Base-Base interactions energy: -380.034
where: short stacking energy: -166.497
Base-Backbone interact. energy: -0.149
local terms energy: -178.664771
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -40.292
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -55.184
Dist. restrs. and SS energy: 7.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -545.610211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.567907 (E_RNA)
where:
Base-Base interactions energy: -391.390
where: short stacking energy: -157.813
Base-Backbone interact. energy: 0.352
local terms energy: -161.530663
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -513.084527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.084527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.530200 (E_RNA)
where:
Base-Base interactions energy: -346.215
where: short stacking energy: -148.936
Base-Backbone interact. energy: 1.154
local terms energy: -174.469561
where:
bonds (distance) C4'-P energy: -32.824
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -29.502
tors. eta vs tors. theta energy: -46.222
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -449.969400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.710138 (E_RNA)
where:
Base-Base interactions energy: -287.904
where: short stacking energy: -136.188
Base-Backbone interact. energy: -0.084
local terms energy: -170.348102
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -36.513
flat angles C4'-P-C4' energy: -39.561
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -42.308
Dist. restrs. and SS energy: 6.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -413.618496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.618496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.565353 (E_RNA)
where:
Base-Base interactions energy: -276.812
where: short stacking energy: -118.385
Base-Backbone interact. energy: 0.686
local terms energy: -143.438621
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -29.258
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -471.985436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.155770 (E_RNA)
where:
Base-Base interactions energy: -343.106
where: short stacking energy: -150.466
Base-Backbone interact. energy: -0.358
local terms energy: -135.691262
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -43.371
Dist. restrs. and SS energy: 7.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -382.141525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.141525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.267942 (E_RNA)
where:
Base-Base interactions energy: -243.516
where: short stacking energy: -95.401
Base-Backbone interact. energy: 0.879
local terms energy: -145.631085
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -36.846
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -28.086
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -306.369103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.369103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.533516 (E_RNA)
where:
Base-Base interactions energy: -200.637
where: short stacking energy: -91.572
Base-Backbone interact. energy: -1.345
local terms energy: -110.551957
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -23.903
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -19.089
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -148.468079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.468079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.020143 (E_RNA)
where:
Base-Base interactions energy: -69.006
where: short stacking energy: -58.833
Base-Backbone interact. energy: 0.197
local terms energy: -89.980753
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -12.482
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -6.612
Dist. restrs. and SS energy: 9.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -591.673505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.673505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.342193 (E_RNA)
where:
Base-Base interactions energy: -410.265
where: short stacking energy: -173.867
Base-Backbone interact. energy: -0.606
local terms energy: -187.477822
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -37.473
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -60.661
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -553.147676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.147676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.878207 (E_RNA)
where:
Base-Base interactions energy: -378.880
where: short stacking energy: -160.025
Base-Backbone interact. energy: -0.400
local terms energy: -179.598865
where:
bonds (distance) C4'-P energy: -38.080
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -51.726
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -549.057047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.057047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.411739 (E_RNA)
where:
Base-Base interactions energy: -383.851
where: short stacking energy: -156.025
Base-Backbone interact. energy: -0.868
local terms energy: -172.398407
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -506.030645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.486364 (E_RNA)
where:
Base-Base interactions energy: -348.855
where: short stacking energy: -147.132
Base-Backbone interact. energy: -0.154
local terms energy: -163.931693
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -32.798
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 6.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -435.224411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.224411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.844535 (E_RNA)
where:
Base-Base interactions energy: -292.813
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.039
local terms energy: -149.992418
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -39.351
flat angles P-C4'-P energy: -27.659
tors. eta vs tors. theta energy: -40.591
Dist. restrs. and SS energy: 7.620 (S_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: 112
Temperature: 1.150000
Total energy: -409.089322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.089322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.009338 (E_RNA)
where:
Base-Base interactions energy: -276.468
where: short stacking energy: -123.834
Base-Backbone interact. energy: 0.984
local terms energy: -140.525467
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -29.579
Dist. restrs. and SS energy: 6.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -478.299552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.299552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.134723 (E_RNA)
where:
Base-Base interactions energy: -329.244
where: short stacking energy: -141.193
Base-Backbone interact. energy: -0.099
local terms energy: -155.791312
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -384.421375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.421375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.562380 (E_RNA)
where:
Base-Base interactions energy: -256.821
where: short stacking energy: -118.412
Base-Backbone interact. energy: 0.188
local terms energy: -134.929915
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -36.358
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -31.329
Dist. restrs. and SS energy: 7.141 (S_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: 112
Temperature: 1.300000
Total energy: -288.315208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.669249 (E_RNA)
where:
Base-Base interactions energy: -167.223
where: short stacking energy: -95.845
Base-Backbone interact. energy: -0.639
local terms energy: -130.295443
where:
bonds (distance) C4'-P energy: -33.575
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -21.807
Dist. restrs. and SS energy: 7.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -157.187164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.187164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.879579 (E_RNA)
where:
Base-Base interactions energy: -63.968
where: short stacking energy: -41.790
Base-Backbone interact. energy: 0.140
local terms energy: -104.051950
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: 5.274
Dist. restrs. and SS energy: 10.692 (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: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -585.254885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.254885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.872519 (E_RNA)
where:
Base-Base interactions energy: -408.505
where: short stacking energy: -186.388
Base-Backbone interact. energy: -0.015
local terms energy: -183.352465
where:
bonds (distance) C4'-P energy: -36.465
bonds (distance) P-C4' energy: -33.879
flat angles C4'-P-C4' energy: -36.932
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -53.687
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: 2, replica: 3
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -558.333683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.333683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.707667 (E_RNA)
where:
Base-Base interactions energy: -390.863
where: short stacking energy: -160.761
Base-Backbone interact. energy: -0.879
local terms energy: -173.966047
where:
bonds (distance) C4'-P energy: -33.142
bonds (distance) P-C4' energy: -37.569
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -538.876070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.516919 (E_RNA)
where:
Base-Base interactions energy: -362.164
where: short stacking energy: -161.789
Base-Backbone interact. energy: 2.541
local terms energy: -185.893583
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -39.194
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 6.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -502.630617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.428682 (E_RNA)
where:
Base-Base interactions energy: -334.218
where: short stacking energy: -143.489
Base-Backbone interact. energy: -0.185
local terms energy: -176.025639
where:
bonds (distance) C4'-P energy: -35.976
bonds (distance) P-C4' energy: -38.437
flat angles C4'-P-C4' energy: -36.384
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -38.700
Dist. restrs. and SS energy: 7.798 (S_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: -422.335821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.335821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.733403 (E_RNA)
where:
Base-Base interactions energy: -278.348
where: short stacking energy: -138.009
Base-Backbone interact. energy: -0.301
local terms energy: -151.932919
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -35.997
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -37.748
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -489.993598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.993598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.882955 (E_RNA)
where:
Base-Base interactions energy: -338.253
where: short stacking energy: -146.842
Base-Backbone interact. energy: -0.258
local terms energy: -158.371604
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -399.701782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.701782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.194241 (E_RNA)
where:
Base-Base interactions energy: -261.032
where: short stacking energy: -105.957
Base-Backbone interact. energy: -0.442
local terms energy: -144.719738
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -36.441
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -27.988
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -327.062122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.062122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.783154 (E_RNA)
where:
Base-Base interactions energy: -194.791
where: short stacking energy: -89.069
Base-Backbone interact. energy: 0.758
local terms energy: -139.750299
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -28.092
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -308.827584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.828050 (E_RNA)
where:
Base-Base interactions energy: -199.651
where: short stacking energy: -96.681
Base-Backbone interact. energy: 2.044
local terms energy: -118.220744
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -22.357
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -174.719747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.719747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.855062 (E_RNA)
where:
Base-Base interactions energy: -85.360
where: short stacking energy: -55.646
Base-Backbone interact. energy: -0.503
local terms energy: -95.111571
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -36.770
flat angles C4'-P-C4' energy: -18.205
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -2.779
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -591.570913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.570913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.300233 (E_RNA)
where:
Base-Base interactions energy: -406.430
where: short stacking energy: -180.002
Base-Backbone interact. energy: -0.087
local terms energy: -190.782661
where:
bonds (distance) C4'-P energy: -38.403
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -29.347
tors. eta vs tors. theta energy: -56.578
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -556.847832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.847832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.374260 (E_RNA)
where:
Base-Base interactions energy: -388.022
where: short stacking energy: -155.052
Base-Backbone interact. energy: -0.712
local terms energy: -175.640470
where:
bonds (distance) C4'-P energy: -31.680
bonds (distance) P-C4' energy: -35.125
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -51.065
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -534.594879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.594879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.693892 (E_RNA)
where:
Base-Base interactions energy: -365.376
where: short stacking energy: -170.242
Base-Backbone interact. energy: -0.010
local terms energy: -176.307918
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -36.187
flat angles C4'-P-C4' energy: -37.644
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -52.135
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -512.873461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.873461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.391091 (E_RNA)
where:
Base-Base interactions energy: -345.078
where: short stacking energy: -159.599
Base-Backbone interact. energy: -0.075
local terms energy: -174.424508
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -37.627
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 6.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -508.917846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.917846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.618668 (E_RNA)
where:
Base-Base interactions energy: -353.158
where: short stacking energy: -161.671
Base-Backbone interact. energy: 0.142
local terms energy: -162.603278
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 6.701 (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: 10
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -409.539427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.539427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.714566 (E_RNA)
where:
Base-Base interactions energy: -264.248
where: short stacking energy: -124.481
Base-Backbone interact. energy: -0.096
local terms energy: -152.370961
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -36.809
Dist. restrs. and SS energy: 7.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -363.266684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.825738 (E_RNA)
where:
Base-Base interactions energy: -235.363
where: short stacking energy: -103.323
Base-Backbone interact. energy: -0.818
local terms energy: -133.645096
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -25.243
Dist. restrs. and SS energy: 6.559 (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: 8
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -393.604214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.604214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.871741 (E_RNA)
where:
Base-Base interactions energy: -276.074
where: short stacking energy: -104.398
Base-Backbone interact. energy: 0.352
local terms energy: -125.315522
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -25.180
Dist. restrs. and SS energy: 7.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -291.607916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.638195 (E_RNA)
where:
Base-Base interactions energy: -183.880
where: short stacking energy: -78.791
Base-Backbone interact. energy: 8.028
local terms energy: -122.786028
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -33.987
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -15.515
Dist. restrs. and SS energy: 7.030 (S_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: 114
Temperature: 1.350000
Total energy: -160.131882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.131882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.206014 (E_RNA)
where:
Base-Base interactions energy: -77.796
where: short stacking energy: -53.371
Base-Backbone interact. energy: -0.831
local terms energy: -95.579355
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -12.421
tors. eta vs tors. theta energy: 3.410
Dist. restrs. and SS energy: 14.074 (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: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -581.256812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.256812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.514766 (E_RNA)
where:
Base-Base interactions energy: -405.748
where: short stacking energy: -187.072
Base-Backbone interact. energy: -0.445
local terms energy: -182.321586
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -37.497
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -53.221
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -558.943605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.943605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.024308 (E_RNA)
where:
Base-Base interactions energy: -391.814
where: short stacking energy: -163.830
Base-Backbone interact. energy: -0.743
local terms energy: -173.467407
where:
bonds (distance) C4'-P energy: -35.468
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -38.531
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -52.058
Dist. restrs. and SS energy: 7.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -517.198710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.587577 (E_RNA)
where:
Base-Base interactions energy: -350.352
where: short stacking energy: -160.343
Base-Backbone interact. energy: 1.289
local terms energy: -175.524398
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 7.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -533.380526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.380526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.307994 (E_RNA)
where:
Base-Base interactions energy: -363.180
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.161
local terms energy: -175.966401
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -499.391105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.492482 (E_RNA)
where:
Base-Base interactions energy: -355.684
where: short stacking energy: -157.136
Base-Backbone interact. energy: 1.559
local terms energy: -152.367819
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 7.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -441.240528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.240528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.041511 (E_RNA)
where:
Base-Base interactions energy: -289.876
where: short stacking energy: -125.403
Base-Backbone interact. energy: -0.373
local terms energy: -156.793166
where:
bonds (distance) C4'-P energy: -32.415
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -36.357
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -30.307
Dist. restrs. and SS energy: 5.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -379.712632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.712632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.981415 (E_RNA)
where:
Base-Base interactions energy: -245.373
where: short stacking energy: -104.828
Base-Backbone interact. energy: -0.753
local terms energy: -141.855206
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -38.254
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -24.060
Dist. restrs. and SS energy: 8.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -366.693584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.693584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.734602 (E_RNA)
where:
Base-Base interactions energy: -233.854
where: short stacking energy: -98.090
Base-Backbone interact. energy: 2.043
local terms energy: -142.923565
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -37.353
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -32.200
Dist. restrs. and SS energy: 8.041 (S_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: 115
Temperature: 1.300000
Total energy: -263.205748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.205748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.166080 (E_RNA)
where:
Base-Base interactions energy: -160.195
where: short stacking energy: -92.143
Base-Backbone interact. energy: -0.366
local terms energy: -109.604920
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -32.554
flat angles C4'-P-C4' energy: -23.293
flat angles P-C4'-P energy: -15.371
tors. eta vs tors. theta energy: -15.277
Dist. restrs. and SS energy: 6.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -166.463995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.426253 (E_RNA)
where:
Base-Base interactions energy: -84.713
where: short stacking energy: -46.115
Base-Backbone interact. energy: -0.537
local terms energy: -93.175707
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -0.657
tors. eta vs tors. theta energy: -8.059
Dist. restrs. and SS energy: 11.962 (S_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: -552.546553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.546553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.126898 (E_RNA)
where:
Base-Base interactions energy: -391.516
where: short stacking energy: -155.995
Base-Backbone interact. energy: -1.123
local terms energy: -167.487246
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -34.825
flat angles C4'-P-C4' energy: -37.857
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 7.580 (S_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: 116
Temperature: 0.950000
Total energy: -575.042678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.042678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.315206 (E_RNA)
where:
Base-Base interactions energy: -407.631
where: short stacking energy: -174.524
Base-Backbone interact. energy: -0.120
local terms energy: -174.564271
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -52.914
Dist. restrs. and SS energy: 7.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -538.084277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.084277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.876801 (E_RNA)
where:
Base-Base interactions energy: -367.700
where: short stacking energy: -169.448
Base-Backbone interact. energy: -0.402
local terms energy: -176.774569
where:
bonds (distance) C4'-P energy: -32.335
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -54.525
Dist. restrs. and SS energy: 6.793 (S_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: 116
Temperature: 1.050000
Total energy: -512.778307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.993834 (E_RNA)
where:
Base-Base interactions energy: -354.680
where: short stacking energy: -161.138
Base-Backbone interact. energy: -0.011
local terms energy: -164.302368
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 6.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -504.728719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.728719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.475041 (E_RNA)
where:
Base-Base interactions energy: -352.654
where: short stacking energy: -153.802
Base-Backbone interact. energy: -0.946
local terms energy: -158.874402
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -37.570
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 7.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -424.876905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.876905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.836174 (E_RNA)
where:
Base-Base interactions energy: -292.171
where: short stacking energy: -128.983
Base-Backbone interact. energy: -0.430
local terms energy: -140.022535
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -35.122
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -379.916932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.512235 (E_RNA)
where:
Base-Base interactions energy: -249.162
where: short stacking energy: -119.541
Base-Backbone interact. energy: -0.556
local terms energy: -138.794391
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -37.578
Dist. restrs. and SS energy: 8.595 (S_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: 116
Temperature: 1.250000
Total energy: -349.821329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.821329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.722187 (E_RNA)
where:
Base-Base interactions energy: -233.482
where: short stacking energy: -112.383
Base-Backbone interact. energy: -0.124
local terms energy: -123.115428
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -24.772
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -282.372146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.372146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.948333 (E_RNA)
where:
Base-Base interactions energy: -179.433
where: short stacking energy: -81.880
Base-Backbone interact. energy: 0.150
local terms energy: -108.664688
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -18.453
tors. eta vs tors. theta energy: -10.487
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -174.985309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.985309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.058502 (E_RNA)
where:
Base-Base interactions energy: -93.574
where: short stacking energy: -67.976
Base-Backbone interact. energy: -0.484
local terms energy: -89.000624
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -22.825
flat angles P-C4'-P energy: -7.924
tors. eta vs tors. theta energy: -12.329
Dist. restrs. and SS energy: 8.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -548.201025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.201025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.697789 (E_RNA)
where:
Base-Base interactions energy: -390.681
where: short stacking energy: -155.945
Base-Backbone interact. energy: 0.711
local terms energy: -165.727673
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -38.419
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -41.814
Dist. restrs. and SS energy: 7.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -581.736078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.763023 (E_RNA)
where:
Base-Base interactions energy: -397.769
where: short stacking energy: -169.092
Base-Backbone interact. energy: -0.758
local terms energy: -190.236515
where:
bonds (distance) C4'-P energy: -37.392
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -28.390
tors. eta vs tors. theta energy: -58.260
Dist. restrs. and SS energy: 7.027 (S_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: 117
Temperature: 1.000000
Total energy: -521.212164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.212164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.635264 (E_RNA)
where:
Base-Base interactions energy: -361.567
where: short stacking energy: -155.153
Base-Backbone interact. energy: -0.703
local terms energy: -165.365902
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 6.423 (S_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: 117
Temperature: 1.050000
Total energy: -545.282190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.282190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.135667 (E_RNA)
where:
Base-Base interactions energy: -368.385
where: short stacking energy: -166.516
Base-Backbone interact. energy: -0.264
local terms energy: -184.486308
where:
bonds (distance) C4'-P energy: -29.863
bonds (distance) P-C4' energy: -38.697
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -55.606
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -515.451560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.451560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.940524 (E_RNA)
where:
Base-Base interactions energy: -354.471
where: short stacking energy: -154.235
Base-Backbone interact. energy: -0.347
local terms energy: -169.122131
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -28.095
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -442.156743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.156743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.168346 (E_RNA)
where:
Base-Base interactions energy: -300.731
where: short stacking energy: -137.204
Base-Backbone interact. energy: -0.444
local terms energy: -146.993551
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -35.763
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -40.694
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -386.267150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.648566 (E_RNA)
where:
Base-Base interactions energy: -261.929
where: short stacking energy: -133.472
Base-Backbone interact. energy: -0.460
local terms energy: -130.259216
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -18.269
tors. eta vs tors. theta energy: -37.984
Dist. restrs. and SS energy: 6.381 (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: 8
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -397.478415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.478415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.385341 (E_RNA)
where:
Base-Base interactions energy: -266.412
where: short stacking energy: -130.982
Base-Backbone interact. energy: -0.970
local terms energy: -137.003644
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -36.505
Dist. restrs. and SS energy: 6.907 (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: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -269.863887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.863887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.713408 (E_RNA)
where:
Base-Base interactions energy: -144.130
where: short stacking energy: -73.502
Base-Backbone interact. energy: -0.270
local terms energy: -132.313966
where:
bonds (distance) C4'-P energy: -27.939
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -14.948
Dist. restrs. and SS energy: 6.850 (S_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: 117
Temperature: 1.350000
Total energy: -193.011628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.493643 (E_RNA)
where:
Base-Base interactions energy: -102.729
where: short stacking energy: -60.128
Base-Backbone interact. energy: -1.031
local terms energy: -97.839858
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -24.159
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -2.957
Dist. restrs. and SS energy: 8.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -585.113954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.075306 (E_RNA)
where:
Base-Base interactions energy: -411.345
where: short stacking energy: -192.532
Base-Backbone interact. energy: -0.316
local terms energy: -181.491854
where:
bonds (distance) C4'-P energy: -36.750
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -57.722
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -550.904898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.904898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.772186 (E_RNA)
where:
Base-Base interactions energy: -393.918
where: short stacking energy: -160.763
Base-Backbone interact. energy: -0.475
local terms energy: -163.379077
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -577.986006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.986006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.762827 (E_RNA)
where:
Base-Base interactions energy: -395.233
where: short stacking energy: -180.819
Base-Backbone interact. energy: -0.291
local terms energy: -189.237950
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -57.323
Dist. restrs. and SS energy: 6.777 (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: 2
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -515.395290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.941457 (E_RNA)
where:
Base-Base interactions energy: -349.774
where: short stacking energy: -161.683
Base-Backbone interact. energy: -0.640
local terms energy: -172.528271
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -36.282
flat angles C4'-P-C4' energy: -32.487
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 7.546 (S_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: 118
Temperature: 1.100000
Total energy: -498.031331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.031331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.035646 (E_RNA)
where:
Base-Base interactions energy: -341.892
where: short stacking energy: -136.923
Base-Backbone interact. energy: -0.040
local terms energy: -163.103684
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -35.780
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -40.125
Dist. restrs. and SS energy: 7.004 (S_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: 118
Temperature: 1.150000
Total energy: -434.649798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.294324 (E_RNA)
where:
Base-Base interactions energy: -292.144
where: short stacking energy: -131.577
Base-Backbone interact. energy: -1.856
local terms energy: -148.230897
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -38.483
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -378.352685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.352685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.693103 (E_RNA)
where:
Base-Base interactions energy: -249.889
where: short stacking energy: -126.435
Base-Backbone interact. energy: 0.031
local terms energy: -135.834578
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -37.104
Dist. restrs. and SS energy: 7.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -352.200054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.200054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.715424 (E_RNA)
where:
Base-Base interactions energy: -223.007
where: short stacking energy: -115.352
Base-Backbone interact. energy: 0.718
local terms energy: -135.426535
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -254.148878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.148878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.771635 (E_RNA)
where:
Base-Base interactions energy: -170.920
where: short stacking energy: -80.269
Base-Backbone interact. energy: -0.703
local terms energy: -89.148799
where:
bonds (distance) C4'-P energy: -18.310
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -23.173
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -8.302
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -167.906971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.906971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.172499 (E_RNA)
where:
Base-Base interactions energy: -84.530
where: short stacking energy: -49.276
Base-Backbone interact. energy: 2.126
local terms energy: -100.768441
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: 1.363
Dist. restrs. and SS energy: 15.266 (S_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: 119
Temperature: 0.900000
Total energy: -586.552765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.805387 (E_RNA)
where:
Base-Base interactions energy: -395.687
where: short stacking energy: -176.539
Base-Backbone interact. energy: -0.103
local terms energy: -197.015068
where:
bonds (distance) C4'-P energy: -38.400
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -37.963
flat angles P-C4'-P energy: -30.167
tors. eta vs tors. theta energy: -57.559
Dist. restrs. and SS energy: 6.253 (S_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: -558.119336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.119336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.467125 (E_RNA)
where:
Base-Base interactions energy: -394.061
where: short stacking energy: -163.658
Base-Backbone interact. energy: -0.377
local terms energy: -171.028467
where:
bonds (distance) C4'-P energy: -37.305
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 7.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -554.138087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.138087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.794339 (E_RNA)
where:
Base-Base interactions energy: -373.801
where: short stacking energy: -167.584
Base-Backbone interact. energy: -0.137
local terms energy: -186.856702
where:
bonds (distance) C4'-P energy: -35.824
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -59.142
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -521.759781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.759781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.282919 (E_RNA)
where:
Base-Base interactions energy: -369.402
where: short stacking energy: -152.833
Base-Backbone interact. energy: 0.557
local terms energy: -160.437506
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -39.721
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 7.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -480.686787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.686787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.298183 (E_RNA)
where:
Base-Base interactions energy: -330.940
where: short stacking energy: -145.614
Base-Backbone interact. energy: -0.581
local terms energy: -156.134472
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -419.315749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.315749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.876621 (E_RNA)
where:
Base-Base interactions energy: -278.963
where: short stacking energy: -127.222
Base-Backbone interact. energy: -0.040
local terms energy: -146.948252
where:
bonds (distance) C4'-P energy: -31.892
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -35.642
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -371.119249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.119249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.053045 (E_RNA)
where:
Base-Base interactions energy: -241.750
where: short stacking energy: -114.639
Base-Backbone interact. energy: 1.221
local terms energy: -135.523572
where:
bonds (distance) C4'-P energy: -33.755
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -34.115
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -312.677253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.144279 (E_RNA)
where:
Base-Base interactions energy: -189.610
where: short stacking energy: -97.357
Base-Backbone interact. energy: -0.492
local terms energy: -130.800560
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -17.542
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -353.892757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.892757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.082684 (E_RNA)
where:
Base-Base interactions energy: -239.992
where: short stacking energy: -102.249
Base-Backbone interact. energy: -0.582
local terms energy: -120.507823
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -33.298
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -19.730
Dist. restrs. and SS energy: 7.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -207.534241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.534241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.188290 (E_RNA)
where:
Base-Base interactions energy: -121.800
where: short stacking energy: -67.825
Base-Backbone interact. energy: 0.251
local terms energy: -94.639893
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -7.112
tors. eta vs tors. theta energy: -6.749
Dist. restrs. and SS energy: 8.654 (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: 4
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -591.285365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.285365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.505828 (E_RNA)
where:
Base-Base interactions energy: -411.559
where: short stacking energy: -179.412
Base-Backbone interact. energy: -0.040
local terms energy: -188.120138
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -36.216
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -57.359
Dist. restrs. and SS energy: 7.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -536.133183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.808131 (E_RNA)
where:
Base-Base interactions energy: -379.712
where: short stacking energy: -147.567
Base-Backbone interact. energy: -0.367
local terms energy: -162.729261
where:
bonds (distance) C4'-P energy: -33.836
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -41.666
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -553.473803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.473803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.103039 (E_RNA)
where:
Base-Base interactions energy: -380.270
where: short stacking energy: -165.943
Base-Backbone interact. energy: -0.355
local terms energy: -179.477447
where:
bonds (distance) C4'-P energy: -32.653
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -38.874
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -523.602208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.602208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.175565 (E_RNA)
where:
Base-Base interactions energy: -361.952
where: short stacking energy: -153.875
Base-Backbone interact. energy: -0.162
local terms energy: -168.061896
where:
bonds (distance) C4'-P energy: -33.573
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -38.334
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -459.557433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.557433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.988534 (E_RNA)
where:
Base-Base interactions energy: -302.702
where: short stacking energy: -133.204
Base-Backbone interact. energy: -0.510
local terms energy: -162.917601
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 6.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -465.739981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.739981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.894436 (E_RNA)
where:
Base-Base interactions energy: -316.276
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.853
local terms energy: -156.678011
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -35.945
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -42.665
Dist. restrs. and SS energy: 7.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -372.605667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.605667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.050710 (E_RNA)
where:
Base-Base interactions energy: -244.240
where: short stacking energy: -104.346
Base-Backbone interact. energy: -0.160
local terms energy: -134.650864
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -29.952
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -20.828
Dist. restrs. and SS energy: 6.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -295.770239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.723100 (E_RNA)
where:
Base-Base interactions energy: -175.001
where: short stacking energy: -95.963
Base-Backbone interact. energy: 0.062
local terms energy: -127.783778
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -27.674
Dist. restrs. and SS energy: 6.953 (S_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: 120
Temperature: 1.300000
Total energy: -349.687338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.687338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.835796 (E_RNA)
where:
Base-Base interactions energy: -220.593
where: short stacking energy: -105.863
Base-Backbone interact. energy: -0.313
local terms energy: -137.929698
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -24.919
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -28.422
Dist. restrs. and SS energy: 9.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -170.266934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.266934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.190632 (E_RNA)
where:
Base-Base interactions energy: -70.455
where: short stacking energy: -45.445
Base-Backbone interact. energy: -1.003
local terms energy: -108.732881
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -37.250
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -5.763
Dist. restrs. and SS energy: 9.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -579.661921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.661921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.094770 (E_RNA)
where:
Base-Base interactions energy: -401.197
where: short stacking energy: -182.428
Base-Backbone interact. energy: -0.115
local terms energy: -185.783110
where:
bonds (distance) C4'-P energy: -34.430
bonds (distance) P-C4' energy: -34.414
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -27.403
tors. eta vs tors. theta energy: -54.742
Dist. restrs. and SS energy: 7.433 (S_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: 121
Temperature: 0.950000
Total energy: -556.669468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.539702 (E_RNA)
where:
Base-Base interactions energy: -386.736
where: short stacking energy: -166.577
Base-Backbone interact. energy: -0.022
local terms energy: -176.781290
where:
bonds (distance) C4'-P energy: -36.418
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -54.123
Dist. restrs. and SS energy: 6.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -529.506888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.097186 (E_RNA)
where:
Base-Base interactions energy: -377.587
where: short stacking energy: -143.933
Base-Backbone interact. energy: -1.139
local terms energy: -158.371661
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -43.872
Dist. restrs. and SS energy: 7.590 (S_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: 121
Temperature: 1.050000
Total energy: -518.436535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.436535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.260342 (E_RNA)
where:
Base-Base interactions energy: -361.948
where: short stacking energy: -152.949
Base-Backbone interact. energy: -0.125
local terms energy: -164.187453
where:
bonds (distance) C4'-P energy: -34.666
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -39.675
flat angles P-C4'-P energy: -14.651
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 7.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -447.781099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.781099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.645331 (E_RNA)
where:
Base-Base interactions energy: -302.049
where: short stacking energy: -132.687
Base-Backbone interact. energy: -0.142
local terms energy: -152.455143
where:
bonds (distance) C4'-P energy: -35.477
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -39.627
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -478.179394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.179394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.056124 (E_RNA)
where:
Base-Base interactions energy: -328.330
where: short stacking energy: -140.667
Base-Backbone interact. energy: 0.191
local terms energy: -155.917544
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -373.766856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.766856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.148330 (E_RNA)
where:
Base-Base interactions energy: -258.999
where: short stacking energy: -105.788
Base-Backbone interact. energy: -0.335
local terms energy: -120.814961
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -16.605
Dist. restrs. and SS energy: 6.381 (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: 8
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -339.189775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.189775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.989406 (E_RNA)
where:
Base-Base interactions energy: -232.565
where: short stacking energy: -100.812
Base-Backbone interact. energy: -0.832
local terms energy: -111.591659
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -13.233
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -21.177
Dist. restrs. and SS energy: 5.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -308.387068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.330463 (E_RNA)
where:
Base-Base interactions energy: -181.121
where: short stacking energy: -84.625
Base-Backbone interact. energy: -0.160
local terms energy: -132.049857
where:
bonds (distance) C4'-P energy: -29.416
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -22.241
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -151.662050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.662050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.452316 (E_RNA)
where:
Base-Base interactions energy: -69.390
where: short stacking energy: -52.065
Base-Backbone interact. energy: -0.743
local terms energy: -92.319288
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -3.109
Dist. restrs. and SS energy: 10.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -567.376293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.376293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.753486 (E_RNA)
where:
Base-Base interactions energy: -388.911
where: short stacking energy: -165.685
Base-Backbone interact. energy: -0.720
local terms energy: -184.122411
where:
bonds (distance) C4'-P energy: -34.925
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -55.654
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -552.297816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.895067 (E_RNA)
where:
Base-Base interactions energy: -372.849
where: short stacking energy: -160.203
Base-Backbone interact. energy: -0.065
local terms energy: -186.411359
where:
bonds (distance) C4'-P energy: -33.171
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -42.322
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -51.869
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -543.006743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.006743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.320860 (E_RNA)
where:
Base-Base interactions energy: -369.342
where: short stacking energy: -172.683
Base-Backbone interact. energy: -0.044
local terms energy: -181.061106
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -35.891
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -53.320
Dist. restrs. and SS energy: 7.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -523.757371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.757371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.774434 (E_RNA)
where:
Base-Base interactions energy: -364.708
where: short stacking energy: -161.143
Base-Backbone interact. energy: -0.912
local terms energy: -165.154576
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -34.836
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -470.211723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.886542 (E_RNA)
where:
Base-Base interactions energy: -319.617
where: short stacking energy: -135.321
Base-Backbone interact. energy: -0.010
local terms energy: -157.259861
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -36.033
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -42.653
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -429.000064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.427402 (E_RNA)
where:
Base-Base interactions energy: -283.278
where: short stacking energy: -135.545
Base-Backbone interact. energy: -0.328
local terms energy: -152.400494
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -29.063
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -37.291
Dist. restrs. and SS energy: 6.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -380.595074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.848396 (E_RNA)
where:
Base-Base interactions energy: -248.164
where: short stacking energy: -96.623
Base-Backbone interact. energy: -0.150
local terms energy: -137.533652
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -23.416
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -325.127450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.127450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.966483 (E_RNA)
where:
Base-Base interactions energy: -217.307
where: short stacking energy: -94.274
Base-Backbone interact. energy: -1.961
local terms energy: -112.698549
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -34.760
flat angles C4'-P-C4' energy: -24.406
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -21.957
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -304.915161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.241415 (E_RNA)
where:
Base-Base interactions energy: -200.661
where: short stacking energy: -97.104
Base-Backbone interact. energy: -0.611
local terms energy: -111.144483
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -23.439
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -223.561257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.497285 (E_RNA)
where:
Base-Base interactions energy: -133.409
where: short stacking energy: -56.522
Base-Backbone interact. energy: 2.491
local terms energy: -98.579479
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -15.866
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -5.932
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -568.174201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.174201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.724909 (E_RNA)
where:
Base-Base interactions energy: -390.552
where: short stacking energy: -175.032
Base-Backbone interact. energy: 0.662
local terms energy: -185.834832
where:
bonds (distance) C4'-P energy: -37.332
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -38.340
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -58.165
Dist. restrs. and SS energy: 7.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -564.559451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.559451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.550693 (E_RNA)
where:
Base-Base interactions energy: -387.727
where: short stacking energy: -171.036
Base-Backbone interact. energy: -0.161
local terms energy: -184.461146
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -37.827
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -57.461
Dist. restrs. and SS energy: 6.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -531.401175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.401175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.202646 (E_RNA)
where:
Base-Base interactions energy: -364.366
where: short stacking energy: -160.295
Base-Backbone interact. energy: -0.632
local terms energy: -174.204318
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -57.380
Dist. restrs. and SS energy: 7.801 (S_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: 123
Temperature: 1.050000
Total energy: -516.241467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.241467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.424929 (E_RNA)
where:
Base-Base interactions energy: -360.111
where: short stacking energy: -151.588
Base-Backbone interact. energy: -1.266
local terms energy: -161.048146
where:
bonds (distance) C4'-P energy: -30.380
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -24.631
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -510.418157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.418157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.159728 (E_RNA)
where:
Base-Base interactions energy: -342.510
where: short stacking energy: -157.519
Base-Backbone interact. energy: -1.009
local terms energy: -173.641396
where:
bonds (distance) C4'-P energy: -34.970
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -37.890
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -52.065
Dist. restrs. and SS energy: 6.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -409.447074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.437028 (E_RNA)
where:
Base-Base interactions energy: -273.241
where: short stacking energy: -114.544
Base-Backbone interact. energy: -0.595
local terms energy: -141.600868
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -32.121
Dist. restrs. and SS energy: 5.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -432.707056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.707056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.826560 (E_RNA)
where:
Base-Base interactions energy: -293.620
where: short stacking energy: -121.956
Base-Backbone interact. energy: -0.047
local terms energy: -146.160066
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -38.581
Dist. restrs. and SS energy: 7.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -359.903774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.903774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.276236 (E_RNA)
where:
Base-Base interactions energy: -239.215
where: short stacking energy: -106.795
Base-Backbone interact. energy: -0.504
local terms energy: -127.556781
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -26.574
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -305.136766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.136766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.903079 (E_RNA)
where:
Base-Base interactions energy: -198.738
where: short stacking energy: -100.690
Base-Backbone interact. energy: -0.477
local terms energy: -111.687537
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -27.330
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -17.068
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: 10, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -217.633268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.633268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.388771 (E_RNA)
where:
Base-Base interactions energy: -115.446
where: short stacking energy: -54.759
Base-Backbone interact. energy: 0.541
local terms energy: -112.483420
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -34.839
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -5.064
Dist. restrs. and SS energy: 9.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -561.427896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.427896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.901113 (E_RNA)
where:
Base-Base interactions energy: -386.474
where: short stacking energy: -173.594
Base-Backbone interact. energy: -0.567
local terms energy: -181.859411
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -39.423
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 7.473 (S_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: 124
Temperature: 0.950000
Total energy: -569.760986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.760986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.095533 (E_RNA)
where:
Base-Base interactions energy: -398.426
where: short stacking energy: -162.425
Base-Backbone interact. energy: -0.645
local terms energy: -177.024910
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -28.772
tors. eta vs tors. theta energy: -51.396
Dist. restrs. and SS energy: 6.335 (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: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -551.553955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.553955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.766969 (E_RNA)
where:
Base-Base interactions energy: -384.861
where: short stacking energy: -175.089
Base-Backbone interact. energy: -0.002
local terms energy: -172.903642
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -57.849
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -469.849053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.849053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.835931 (E_RNA)
where:
Base-Base interactions energy: -324.270
where: short stacking energy: -125.771
Base-Backbone interact. energy: 0.448
local terms energy: -152.014409
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -36.647
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -34.206
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -507.642623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.454551 (E_RNA)
where:
Base-Base interactions energy: -356.156
where: short stacking energy: -146.583
Base-Backbone interact. energy: -0.832
local terms energy: -157.135653
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -403.087462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.087462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.756803 (E_RNA)
where:
Base-Base interactions energy: -268.974
where: short stacking energy: -126.691
Base-Backbone interact. energy: 0.732
local terms energy: -141.514389
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -437.681123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.735259 (E_RNA)
where:
Base-Base interactions energy: -292.847
where: short stacking energy: -132.481
Base-Backbone interact. energy: -0.278
local terms energy: -150.610139
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -37.826
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -38.337
Dist. restrs. and SS energy: 6.054 (S_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: 124
Temperature: 1.250000
Total energy: -379.995363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.995363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.417379 (E_RNA)
where:
Base-Base interactions energy: -243.171
where: short stacking energy: -101.633
Base-Backbone interact. energy: -0.890
local terms energy: -143.356701
where:
bonds (distance) C4'-P energy: -33.777
bonds (distance) P-C4' energy: -34.298
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -23.144
Dist. restrs. and SS energy: 7.422 (S_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: 124
Temperature: 1.300000
Total energy: -303.627687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.786736 (E_RNA)
where:
Base-Base interactions energy: -179.968
where: short stacking energy: -73.211
Base-Backbone interact. energy: -0.630
local terms energy: -130.189515
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -40.441
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -19.299
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: 10, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -174.026338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.026338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.568129 (E_RNA)
where:
Base-Base interactions energy: -91.173
where: short stacking energy: -56.964
Base-Backbone interact. energy: -0.395
local terms energy: -95.000464
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -17.965
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: 2.589
Dist. restrs. and SS energy: 12.542 (S_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: 125
Temperature: 0.900000
Total energy: -584.449587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.370776 (E_RNA)
where:
Base-Base interactions energy: -404.371
where: short stacking energy: -181.493
Base-Backbone interact. energy: 0.378
local terms energy: -187.485386
where:
bonds (distance) C4'-P energy: -32.223
bonds (distance) P-C4' energy: -35.072
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -58.867
Dist. restrs. and SS energy: 6.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -566.986534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.986534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.676126 (E_RNA)
where:
Base-Base interactions energy: -395.846
where: short stacking energy: -171.929
Base-Backbone interact. energy: 0.214
local terms energy: -178.043906
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -33.417
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -52.029
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -536.003442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.003442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.987395 (E_RNA)
where:
Base-Base interactions energy: -362.970
where: short stacking energy: -166.074
Base-Backbone interact. energy: -0.466
local terms energy: -179.929902
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -35.755
flat angles C4'-P-C4' energy: -37.719
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -55.484
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -507.021391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.021391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.420765 (E_RNA)
where:
Base-Base interactions energy: -340.283
where: short stacking energy: -150.342
Base-Backbone interact. energy: -1.098
local terms energy: -173.076743
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -39.152
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -46.259
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -465.298054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.031219 (E_RNA)
where:
Base-Base interactions energy: -322.183
where: short stacking energy: -133.080
Base-Backbone interact. energy: -1.775
local terms energy: -148.073004
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -35.277
flat angles C4'-P-C4' energy: -26.494
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -37.436
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -490.183658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.154854 (E_RNA)
where:
Base-Base interactions energy: -330.382
where: short stacking energy: -155.315
Base-Backbone interact. energy: -0.518
local terms energy: -165.852096
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -435.005248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.561145 (E_RNA)
where:
Base-Base interactions energy: -304.189
where: short stacking energy: -131.982
Base-Backbone interact. energy: 0.669
local terms energy: -138.040772
where:
bonds (distance) C4'-P energy: -22.577
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -33.404
Dist. restrs. and SS energy: 6.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -307.415953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.415953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.626464 (E_RNA)
where:
Base-Base interactions energy: -206.231
where: short stacking energy: -107.361
Base-Backbone interact. energy: -0.057
local terms energy: -110.338336
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -18.617
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -19.659
Dist. restrs. and SS energy: 9.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -360.248619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.500448 (E_RNA)
where:
Base-Base interactions energy: -229.035
where: short stacking energy: -108.671
Base-Backbone interact. energy: 0.332
local terms energy: -137.796957
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -35.639
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -25.346
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -226.160292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.156898 (E_RNA)
where:
Base-Base interactions energy: -120.452
where: short stacking energy: -73.392
Base-Backbone interact. energy: 0.058
local terms energy: -113.763243
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -9.302
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -576.345034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.345034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.853332 (E_RNA)
where:
Base-Base interactions energy: -395.353
where: short stacking energy: -179.189
Base-Backbone interact. energy: -0.646
local terms energy: -186.854620
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -59.445
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -568.574548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.574548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.513747 (E_RNA)
where:
Base-Base interactions energy: -382.952
where: short stacking energy: -170.824
Base-Backbone interact. energy: -1.279
local terms energy: -190.282502
where:
bonds (distance) C4'-P energy: -39.703
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -28.139
tors. eta vs tors. theta energy: -56.518
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -535.356266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.356266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.104916 (E_RNA)
where:
Base-Base interactions energy: -373.400
where: short stacking energy: -161.462
Base-Backbone interact. energy: -0.057
local terms energy: -168.647477
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -53.811
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -532.962503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.962503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.708281 (E_RNA)
where:
Base-Base interactions energy: -363.438
where: short stacking energy: -156.486
Base-Backbone interact. energy: -0.714
local terms energy: -176.556494
where:
bonds (distance) C4'-P energy: -30.559
bonds (distance) P-C4' energy: -36.402
flat angles C4'-P-C4' energy: -37.048
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -53.759
Dist. restrs. and SS energy: 7.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -477.444974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.444974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.355874 (E_RNA)
where:
Base-Base interactions energy: -329.687
where: short stacking energy: -143.493
Base-Backbone interact. energy: -0.982
local terms energy: -152.885180
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -427.386734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.386734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.937760 (E_RNA)
where:
Base-Base interactions energy: -299.768
where: short stacking energy: -130.877
Base-Backbone interact. energy: 1.431
local terms energy: -134.850823
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -32.763
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -368.867185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.867185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.834810 (E_RNA)
where:
Base-Base interactions energy: -238.032
where: short stacking energy: -96.749
Base-Backbone interact. energy: 0.061
local terms energy: -138.428307
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -33.117
Dist. restrs. and SS energy: 6.968 (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: 6
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -276.481515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.352504 (E_RNA)
where:
Base-Base interactions energy: -166.466
where: short stacking energy: -83.281
Base-Backbone interact. energy: -0.346
local terms energy: -116.540574
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -33.128
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -17.665
Dist. restrs. and SS energy: 6.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -375.611492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.176727 (E_RNA)
where:
Base-Base interactions energy: -251.439
where: short stacking energy: -107.488
Base-Backbone interact. energy: -0.700
local terms energy: -130.037980
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -28.738
Dist. restrs. and SS energy: 6.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -224.806429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.635764 (E_RNA)
where:
Base-Base interactions energy: -116.054
where: short stacking energy: -54.359
Base-Backbone interact. energy: 0.493
local terms energy: -118.074423
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -8.240
Dist. restrs. and SS energy: 8.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -578.364477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.364477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.377475 (E_RNA)
where:
Base-Base interactions energy: -399.373
where: short stacking energy: -169.022
Base-Backbone interact. energy: -0.178
local terms energy: -188.317438
where:
bonds (distance) C4'-P energy: -37.747
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -58.200
Dist. restrs. and SS energy: 7.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -570.003437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.182152 (E_RNA)
where:
Base-Base interactions energy: -389.409
where: short stacking energy: -174.337
Base-Backbone interact. energy: -0.769
local terms energy: -187.003803
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -36.309
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -55.780
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -542.597017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.597017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.098698 (E_RNA)
where:
Base-Base interactions energy: -378.928
where: short stacking energy: -165.439
Base-Backbone interact. energy: -0.003
local terms energy: -170.167420
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -55.070
Dist. restrs. and SS energy: 6.502 (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: 2
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -525.862371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.862371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.026047 (E_RNA)
where:
Base-Base interactions energy: -358.279
where: short stacking energy: -166.041
Base-Backbone interact. energy: -0.519
local terms energy: -174.228282
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 7.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -481.161756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.425134 (E_RNA)
where:
Base-Base interactions energy: -325.457
where: short stacking energy: -136.615
Base-Backbone interact. energy: -0.379
local terms energy: -162.589519
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -38.147
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -394.106309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.812283 (E_RNA)
where:
Base-Base interactions energy: -274.933
where: short stacking energy: -125.033
Base-Backbone interact. energy: 0.480
local terms energy: -126.359718
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -11.341
tors. eta vs tors. theta energy: -30.287
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -399.959852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.959852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.928378 (E_RNA)
where:
Base-Base interactions energy: -264.438
where: short stacking energy: -110.174
Base-Backbone interact. energy: -0.116
local terms energy: -142.854424
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -28.467
Dist. restrs. and SS energy: 6.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -382.107413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.534313 (E_RNA)
where:
Base-Base interactions energy: -250.060
where: short stacking energy: -126.495
Base-Backbone interact. energy: 1.967
local terms energy: -141.441243
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -36.351
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -30.736
Dist. restrs. and SS energy: 7.427 (S_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: 127
Temperature: 1.300000
Total energy: -291.040979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.040979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.028935 (E_RNA)
where:
Base-Base interactions energy: -158.130
where: short stacking energy: -90.313
Base-Backbone interact. energy: -1.033
local terms energy: -137.865965
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -26.934
Dist. restrs. and SS energy: 5.988 (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: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -197.573815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.573815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.015140 (E_RNA)
where:
Base-Base interactions energy: -110.216
where: short stacking energy: -59.639
Base-Backbone interact. energy: 0.098
local terms energy: -96.897840
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -1.906
Dist. restrs. and SS energy: 9.441 (S_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: -565.613420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.018936 (E_RNA)
where:
Base-Base interactions energy: -393.638
where: short stacking energy: -171.871
Base-Backbone interact. energy: -0.236
local terms energy: -178.144835
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -52.397
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -555.828155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.828155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.229607 (E_RNA)
where:
Base-Base interactions energy: -385.940
where: short stacking energy: -167.740
Base-Backbone interact. energy: 1.744
local terms energy: -178.465424
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -34.499
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -26.393
tors. eta vs tors. theta energy: -50.528
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -536.127324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.127324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.916786 (E_RNA)
where:
Base-Base interactions energy: -379.137
where: short stacking energy: -171.777
Base-Backbone interact. energy: -0.703
local terms energy: -163.076668
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -38.525
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -48.498
Dist. restrs. and SS energy: 6.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -500.224294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.224294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.451311 (E_RNA)
where:
Base-Base interactions energy: -347.037
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.176
local terms energy: -161.237709
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -43.790
Dist. restrs. and SS energy: 8.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -463.007081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.153846 (E_RNA)
where:
Base-Base interactions energy: -299.440
where: short stacking energy: -138.845
Base-Backbone interact. energy: -0.447
local terms energy: -170.265905
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -33.994
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 7.147 (S_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: -374.383068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.383068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.279674 (E_RNA)
where:
Base-Base interactions energy: -237.604
where: short stacking energy: -113.360
Base-Backbone interact. energy: -0.364
local terms energy: -143.311829
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -37.828
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -26.474
Dist. restrs. and SS energy: 6.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -391.174817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.174817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.707393 (E_RNA)
where:
Base-Base interactions energy: -263.114
where: short stacking energy: -119.269
Base-Backbone interact. energy: 0.381
local terms energy: -134.973703
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -30.439
Dist. restrs. and SS energy: 6.533 (S_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: 128
Temperature: 1.250000
Total energy: -371.573751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.009144 (E_RNA)
where:
Base-Base interactions energy: -231.070
where: short stacking energy: -102.505
Base-Backbone interact. energy: -0.674
local terms energy: -146.265552
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -31.747
Dist. restrs. and SS energy: 6.435 (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: 128
Temperature: 1.300000
Total energy: -230.053717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.363083 (E_RNA)
where:
Base-Base interactions energy: -123.656
where: short stacking energy: -66.309
Base-Backbone interact. energy: 0.755
local terms energy: -111.462607
where:
bonds (distance) C4'-P energy: -23.802
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -6.692
Dist. restrs. and SS energy: 4.309 (S_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: 128
Temperature: 1.350000
Total energy: -261.606645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.619642 (E_RNA)
where:
Base-Base interactions energy: -151.340
where: short stacking energy: -87.651
Base-Backbone interact. energy: 1.996
local terms energy: -120.275837
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -31.750
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -13.040
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -579.711181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.711181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.546262 (E_RNA)
where:
Base-Base interactions energy: -398.753
where: short stacking energy: -180.194
Base-Backbone interact. energy: -0.028
local terms energy: -187.765204
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -36.366
flat angles C4'-P-C4' energy: -40.512
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -55.450
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -551.987831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.615318 (E_RNA)
where:
Base-Base interactions energy: -390.045
where: short stacking energy: -155.745
Base-Backbone interact. energy: -0.339
local terms energy: -168.231176
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -52.758
Dist. restrs. and SS energy: 6.627 (S_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: 129
Temperature: 1.000000
Total energy: -545.064771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.064771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.971335 (E_RNA)
where:
Base-Base interactions energy: -364.201
where: short stacking energy: -161.825
Base-Backbone interact. energy: -0.237
local terms energy: -188.583144
where:
bonds (distance) C4'-P energy: -34.863
bonds (distance) P-C4' energy: -37.960
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -58.063
Dist. restrs. and SS energy: 7.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -512.166358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.166358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.254315 (E_RNA)
where:
Base-Base interactions energy: -350.852
where: short stacking energy: -155.993
Base-Backbone interact. energy: -0.658
local terms energy: -167.744445
where:
bonds (distance) C4'-P energy: -31.943
bonds (distance) P-C4' energy: -33.684
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -48.235
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -452.367666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.367666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.094434 (E_RNA)
where:
Base-Base interactions energy: -296.725
where: short stacking energy: -139.348
Base-Backbone interact. energy: -0.426
local terms energy: -163.943522
where:
bonds (distance) C4'-P energy: -32.797
bonds (distance) P-C4' energy: -36.119
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -39.304
Dist. restrs. and SS energy: 8.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -391.073776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.407139 (E_RNA)
where:
Base-Base interactions energy: -250.363
where: short stacking energy: -114.062
Base-Backbone interact. energy: -0.846
local terms energy: -146.198612
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -32.208
Dist. restrs. and SS energy: 6.333 (S_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: -341.577411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.577411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.430852 (E_RNA)
where:
Base-Base interactions energy: -206.128
where: short stacking energy: -100.311
Base-Backbone interact. energy: -0.476
local terms energy: -142.826830
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -26.004
Dist. restrs. and SS energy: 7.853 (S_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: 129
Temperature: 1.250000
Total energy: -348.844501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.844501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.472778 (E_RNA)
where:
Base-Base interactions energy: -230.223
where: short stacking energy: -119.391
Base-Backbone interact. energy: -0.062
local terms energy: -126.188150
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -39.273
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -7.047
tors. eta vs tors. theta energy: -22.370
Dist. restrs. and SS energy: 7.628 (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: 129
Temperature: 1.300000
Total energy: -240.740840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.740840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.411469 (E_RNA)
where:
Base-Base interactions energy: -130.676
where: short stacking energy: -73.245
Base-Backbone interact. energy: -1.121
local terms energy: -120.614743
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -17.071
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -15.066
Dist. restrs. and SS energy: 11.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -286.754451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.754451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.267528 (E_RNA)
where:
Base-Base interactions energy: -182.276
where: short stacking energy: -93.469
Base-Backbone interact. energy: -0.406
local terms energy: -109.585517
where:
bonds (distance) C4'-P energy: -11.417
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -28.046
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -25.195
Dist. restrs. and SS energy: 5.513 (S_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: -579.174492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.174492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.213434 (E_RNA)
where:
Base-Base interactions energy: -393.181
where: short stacking energy: -179.331
Base-Backbone interact. energy: -0.113
local terms energy: -193.920016
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -39.900
flat angles C4'-P-C4' energy: -37.545
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -59.075
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -529.922779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.922779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.072324 (E_RNA)
where:
Base-Base interactions energy: -365.950
where: short stacking energy: -160.716
Base-Backbone interact. energy: -1.072
local terms energy: -173.165416
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -53.047
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.115 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -536.742421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.742421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.274766 (E_RNA)
where:
Base-Base interactions energy: -371.019
where: short stacking energy: -177.154
Base-Backbone interact. energy: -0.124
local terms energy: -173.131388
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -39.192
flat angles C4'-P-C4' energy: -35.372
flat angles P-C4'-P energy: -20.394
tors. eta vs tors. theta energy: -49.327
Dist. restrs. and SS energy: 7.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -506.344186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.344186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.663284 (E_RNA)
where:
Base-Base interactions energy: -352.301
where: short stacking energy: -157.828
Base-Backbone interact. energy: -0.191
local terms energy: -160.170796
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -46.738
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -480.230576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.230576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.893000 (E_RNA)
where:
Base-Base interactions energy: -314.296
where: short stacking energy: -144.047
Base-Backbone interact. energy: -1.192
local terms energy: -173.130390
where:
bonds (distance) C4'-P energy: -35.032
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -398.928196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.928196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.803574 (E_RNA)
where:
Base-Base interactions energy: -260.627
where: short stacking energy: -107.682
Base-Backbone interact. energy: 2.523
local terms energy: -147.698890
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -27.664
Dist. restrs. and SS energy: 6.875 (S_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: 130
Temperature: 1.200000
Total energy: -369.680174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.680174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.792852 (E_RNA)
where:
Base-Base interactions energy: -239.812
where: short stacking energy: -104.165
Base-Backbone interact. energy: -0.198
local terms energy: -136.782442
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -25.092
tors. eta vs tors. theta energy: -30.002
Dist. restrs. and SS energy: 7.113 (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: 130
Temperature: 1.250000
Total energy: -316.797372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.797372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.447334 (E_RNA)
where:
Base-Base interactions energy: -194.492
where: short stacking energy: -85.497
Base-Backbone interact. energy: -0.841
local terms energy: -126.114074
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -36.314
flat angles C4'-P-C4' energy: -21.412
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -21.527
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -319.862046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.862046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.698506 (E_RNA)
where:
Base-Base interactions energy: -201.667
where: short stacking energy: -94.936
Base-Backbone interact. energy: -0.650
local terms energy: -123.380884
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -19.739
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -232.553025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.553025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.452140 (E_RNA)
where:
Base-Base interactions energy: -135.838
where: short stacking energy: -65.725
Base-Backbone interact. energy: 0.799
local terms energy: -104.412984
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -15.924
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -6.456
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -579.210668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.210668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.554706 (E_RNA)
where:
Base-Base interactions energy: -390.945
where: short stacking energy: -168.897
Base-Backbone interact. energy: 0.880
local terms energy: -196.490087
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -38.880
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -29.852
tors. eta vs tors. theta energy: -59.162
Dist. restrs. and SS energy: 7.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -544.779971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.779971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.519009 (E_RNA)
where:
Base-Base interactions energy: -389.192
where: short stacking energy: -168.731
Base-Backbone interact. energy: 0.534
local terms energy: -162.861612
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -53.808
Dist. restrs. and SS energy: 6.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -532.052075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.052075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.041025 (E_RNA)
where:
Base-Base interactions energy: -386.342
where: short stacking energy: -154.673
Base-Backbone interact. energy: -0.250
local terms energy: -157.979803
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -25.388
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -503.777214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.777214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.422070 (E_RNA)
where:
Base-Base interactions energy: -340.005
where: short stacking energy: -162.815
Base-Backbone interact. energy: -1.230
local terms energy: -169.186507
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -40.685
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -53.426
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -517.107665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.107665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.072575 (E_RNA)
where:
Base-Base interactions energy: -358.984
where: short stacking energy: -151.115
Base-Backbone interact. energy: -0.183
local terms energy: -163.904883
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -37.633
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 5.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -432.928856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.928856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.870238 (E_RNA)
where:
Base-Base interactions energy: -289.493
where: short stacking energy: -121.485
Base-Backbone interact. energy: -0.256
local terms energy: -151.120413
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -36.616
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -35.292
Dist. restrs. and SS energy: 7.941 (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: 8
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -374.044679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.044679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.747999 (E_RNA)
where:
Base-Base interactions energy: -240.544
where: short stacking energy: -107.878
Base-Backbone interact. energy: -0.554
local terms energy: -138.650085
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -38.239
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -27.202
Dist. restrs. and SS energy: 5.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -316.871428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.871428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.369087 (E_RNA)
where:
Base-Base interactions energy: -194.211
where: short stacking energy: -99.550
Base-Backbone interact. energy: -0.222
local terms energy: -129.625187
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -32.556
flat angles C4'-P-C4' energy: -24.386
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -21.209
Dist. restrs. and SS energy: 6.498 (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: 9
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -307.572103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.502409 (E_RNA)
where:
Base-Base interactions energy: -190.358
where: short stacking energy: -83.801
Base-Backbone interact. energy: -1.123
local terms energy: -121.021528
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -18.569
Dist. restrs. and SS energy: 4.930 (S_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: 131
Temperature: 1.350000
Total energy: -228.223922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.223922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.325917 (E_RNA)
where:
Base-Base interactions energy: -142.599
where: short stacking energy: -60.814
Base-Backbone interact. energy: -1.446
local terms energy: -93.280933
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -16.325
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: 1.503
Dist. restrs. and SS energy: 9.102 (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: 2
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -566.425612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.425612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.682987 (E_RNA)
where:
Base-Base interactions energy: -389.199
where: short stacking energy: -164.455
Base-Backbone interact. energy: -0.094
local terms energy: -184.464494
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -27.611
tors. eta vs tors. theta energy: -52.058
Dist. restrs. and SS energy: 7.257 (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: 4
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -580.741052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.201948 (E_RNA)
where:
Base-Base interactions energy: -404.514
where: short stacking energy: -179.751
Base-Backbone interact. energy: 0.080
local terms energy: -183.767446
where:
bonds (distance) C4'-P energy: -36.333
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -36.119
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -59.587
Dist. restrs. and SS energy: 7.461 (S_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: 132
Temperature: 1.000000
Total energy: -532.903473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.903473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.430519 (E_RNA)
where:
Base-Base interactions energy: -371.236
where: short stacking energy: -149.365
Base-Backbone interact. energy: -0.448
local terms energy: -172.234218
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -38.511
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -46.093
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -482.383430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.048108 (E_RNA)
where:
Base-Base interactions energy: -322.114
where: short stacking energy: -154.397
Base-Backbone interact. energy: 3.759
local terms energy: -169.692459
where:
bonds (distance) C4'-P energy: -33.625
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -31.570
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 5.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -534.704821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.704821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.019480 (E_RNA)
where:
Base-Base interactions energy: -372.231
where: short stacking energy: -153.779
Base-Backbone interact. energy: -0.046
local terms energy: -167.742460
where:
bonds (distance) C4'-P energy: -35.305
bonds (distance) P-C4' energy: -39.094
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -46.397
Dist. restrs. and SS energy: 5.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -422.297965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.297965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.631265 (E_RNA)
where:
Base-Base interactions energy: -295.002
where: short stacking energy: -136.583
Base-Backbone interact. energy: -0.229
local terms energy: -134.400156
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -36.066
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -383.292177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.788280 (E_RNA)
where:
Base-Base interactions energy: -258.775
where: short stacking energy: -116.795
Base-Backbone interact. energy: -0.626
local terms energy: -129.387147
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -36.080
Dist. restrs. and SS energy: 5.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -311.919524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.139539 (E_RNA)
where:
Base-Base interactions energy: -206.115
where: short stacking energy: -93.463
Base-Backbone interact. energy: -0.166
local terms energy: -111.857956
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -23.814
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -22.373
Dist. restrs. and SS energy: 6.220 (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: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -300.932467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.932467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.479480 (E_RNA)
where:
Base-Base interactions energy: -197.785
where: short stacking energy: -93.398
Base-Backbone interact. energy: 2.635
local terms energy: -113.329324
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -21.438
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 7.547 (S_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: 132
Temperature: 1.350000
Total energy: -200.339375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.313462 (E_RNA)
where:
Base-Base interactions energy: -106.630
where: short stacking energy: -53.497
Base-Backbone interact. energy: -1.369
local terms energy: -96.314613
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -18.904
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: 2.961
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: 1, replica: 2
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -569.888496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.888496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.603103 (E_RNA)
where:
Base-Base interactions energy: -395.959
where: short stacking energy: -177.523
Base-Backbone interact. energy: -0.020
local terms energy: -180.624380
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -38.228
flat angles P-C4'-P energy: -26.119
tors. eta vs tors. theta energy: -57.496
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -565.168351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.312957 (E_RNA)
where:
Base-Base interactions energy: -386.325
where: short stacking energy: -151.724
Base-Backbone interact. energy: -0.045
local terms energy: -185.943226
where:
bonds (distance) C4'-P energy: -36.593
bonds (distance) P-C4' energy: -34.578
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -55.706
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -523.124711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.124711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.133669 (E_RNA)
where:
Base-Base interactions energy: -373.292
where: short stacking energy: -153.323
Base-Backbone interact. energy: -0.679
local terms energy: -157.128270
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -43.015
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -498.999042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.999042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.533590 (E_RNA)
where:
Base-Base interactions energy: -336.787
where: short stacking energy: -151.333
Base-Backbone interact. energy: 0.283
local terms energy: -169.030252
where:
bonds (distance) C4'-P energy: -35.836
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -40.431
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -457.804639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.834109 (E_RNA)
where:
Base-Base interactions energy: -316.311
where: short stacking energy: -134.205
Base-Backbone interact. energy: -0.353
local terms energy: -151.077872
where:
bonds (distance) C4'-P energy: -19.218
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -48.696
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.908 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -412.603386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.578507 (E_RNA)
where:
Base-Base interactions energy: -285.715
where: short stacking energy: -124.994
Base-Backbone interact. energy: 0.951
local terms energy: -135.814193
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -31.025
Dist. restrs. and SS energy: 7.975 (S_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: 133
Temperature: 1.200000
Total energy: -366.859657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.859657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.544165 (E_RNA)
where:
Base-Base interactions energy: -246.813
where: short stacking energy: -111.915
Base-Backbone interact. energy: 1.803
local terms energy: -128.534027
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -19.529
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -326.507360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.507360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.333691 (E_RNA)
where:
Base-Base interactions energy: -202.471
where: short stacking energy: -90.216
Base-Backbone interact. energy: -0.010
local terms energy: -129.852809
where:
bonds (distance) C4'-P energy: -28.381
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 5.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -346.859013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.859013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.685256 (E_RNA)
where:
Base-Base interactions energy: -221.360
where: short stacking energy: -103.481
Base-Backbone interact. energy: -0.321
local terms energy: -133.003523
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -27.384
Dist. restrs. and SS energy: 7.826 (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: 133
Temperature: 1.350000
Total energy: -183.217172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.217172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.135939 (E_RNA)
where:
Base-Base interactions energy: -87.707
where: short stacking energy: -53.792
Base-Backbone interact. energy: -0.847
local terms energy: -106.582349
where:
bonds (distance) C4'-P energy: -33.477
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -24.761
flat angles P-C4'-P energy: -6.571
tors. eta vs tors. theta energy: -10.476
Dist. restrs. and SS energy: 11.919 (S_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: 134
Temperature: 0.900000
Total energy: -594.244698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.244698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.529909 (E_RNA)
where:
Base-Base interactions energy: -415.298
where: short stacking energy: -176.073
Base-Backbone interact. energy: -0.448
local terms energy: -185.258058
where:
bonds (distance) C4'-P energy: -31.219
bonds (distance) P-C4' energy: -38.027
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -28.897
tors. eta vs tors. theta energy: -52.469
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -551.420616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.420616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.243277 (E_RNA)
where:
Base-Base interactions energy: -378.832
where: short stacking energy: -166.145
Base-Backbone interact. energy: -0.423
local terms energy: -178.988544
where:
bonds (distance) C4'-P energy: -32.759
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -54.894
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -538.382251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.382251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.478023 (E_RNA)
where:
Base-Base interactions energy: -385.263
where: short stacking energy: -153.078
Base-Backbone interact. energy: -0.449
local terms energy: -159.727017
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -504.213840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.655309 (E_RNA)
where:
Base-Base interactions energy: -330.192
where: short stacking energy: -142.175
Base-Backbone interact. energy: 0.554
local terms energy: -180.017686
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -36.214
flat angles C4'-P-C4' energy: -39.651
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 5.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -454.943568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.943568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.778458 (E_RNA)
where:
Base-Base interactions energy: -314.938
where: short stacking energy: -142.296
Base-Backbone interact. energy: 0.690
local terms energy: -148.524320
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -401.389148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.389148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.427040 (E_RNA)
where:
Base-Base interactions energy: -264.619
where: short stacking energy: -121.281
Base-Backbone interact. energy: -0.171
local terms energy: -142.637311
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -22.323
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -383.965614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.965614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.501444 (E_RNA)
where:
Base-Base interactions energy: -249.635
where: short stacking energy: -118.409
Base-Backbone interact. energy: -0.564
local terms energy: -142.273012
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -30.540
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -364.079484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.079484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.984345 (E_RNA)
where:
Base-Base interactions energy: -233.682
where: short stacking energy: -111.506
Base-Backbone interact. energy: -0.400
local terms energy: -136.901994
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -38.153
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -30.229
Dist. restrs. and SS energy: 6.905 (S_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: 134
Temperature: 1.300000
Total energy: -308.657449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.657449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.107839 (E_RNA)
where:
Base-Base interactions energy: -174.318
where: short stacking energy: -92.631
Base-Backbone interact. energy: -0.396
local terms energy: -140.394103
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -20.690
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -217.085684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.085684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.315198 (E_RNA)
where:
Base-Base interactions energy: -133.361
where: short stacking energy: -68.139
Base-Backbone interact. energy: 1.697
local terms energy: -92.877288
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -1.149
Dist. restrs. and SS energy: 7.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -581.063519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.706449 (E_RNA)
where:
Base-Base interactions energy: -403.581
where: short stacking energy: -181.824
Base-Backbone interact. energy: -0.016
local terms energy: -184.946451
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -60.771
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -559.636435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.626824 (E_RNA)
where:
Base-Base interactions energy: -387.147
where: short stacking energy: -146.390
Base-Backbone interact. energy: 0.795
local terms energy: -179.275055
where:
bonds (distance) C4'-P energy: -35.418
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -40.716
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 5.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -532.157130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.157130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.873926 (E_RNA)
where:
Base-Base interactions energy: -380.274
where: short stacking energy: -154.754
Base-Backbone interact. energy: 1.731
local terms energy: -160.330264
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -477.862063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.862063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.927873 (E_RNA)
where:
Base-Base interactions energy: -328.616
where: short stacking energy: -152.438
Base-Backbone interact. energy: -0.962
local terms energy: -155.375833
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -42.213
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -476.635601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.635601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.177431 (E_RNA)
where:
Base-Base interactions energy: -330.751
where: short stacking energy: -142.066
Base-Backbone interact. energy: 1.700
local terms energy: -155.126708
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -38.185
Dist. restrs. and SS energy: 7.542 (S_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: 135
Temperature: 1.150000
Total energy: -411.997598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.997598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.730136 (E_RNA)
where:
Base-Base interactions energy: -288.603
where: short stacking energy: -122.426
Base-Backbone interact. energy: -1.954
local terms energy: -129.173859
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -25.773
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -32.283
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -346.920923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.201493 (E_RNA)
where:
Base-Base interactions energy: -237.090
where: short stacking energy: -105.835
Base-Backbone interact. energy: 1.300
local terms energy: -117.411033
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -8.725
tors. eta vs tors. theta energy: -24.274
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -356.115267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.115267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.834229 (E_RNA)
where:
Base-Base interactions energy: -237.513
where: short stacking energy: -111.374
Base-Backbone interact. energy: 1.000
local terms energy: -126.321347
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -25.710
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -36.231
Dist. restrs. and SS energy: 6.719 (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: 6
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -277.941422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.941422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.498945 (E_RNA)
where:
Base-Base interactions energy: -163.660
where: short stacking energy: -78.883
Base-Backbone interact. energy: -0.317
local terms energy: -121.284177
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -18.280
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -223.362579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.362579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.087332 (E_RNA)
where:
Base-Base interactions energy: -129.876
where: short stacking energy: -64.760
Base-Backbone interact. energy: 1.502
local terms energy: -102.713297
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -7.186
Dist. restrs. and SS energy: 7.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -591.735615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.246145 (E_RNA)
where:
Base-Base interactions energy: -403.966
where: short stacking energy: -182.980
Base-Backbone interact. energy: -0.021
local terms energy: -195.721729
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -38.640
flat angles C4'-P-C4' energy: -36.323
flat angles P-C4'-P energy: -30.051
tors. eta vs tors. theta energy: -60.820
Dist. restrs. and SS energy: 6.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -554.134333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.134333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.015689 (E_RNA)
where:
Base-Base interactions energy: -396.931
where: short stacking energy: -159.054
Base-Backbone interact. energy: -0.168
local terms energy: -163.916483
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -34.491
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -550.230422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.230422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.679392 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -151.951
Base-Backbone interact. energy: -1.110
local terms energy: -181.937981
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -41.488
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -496.015404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.015404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.351866 (E_RNA)
where:
Base-Base interactions energy: -337.026
where: short stacking energy: -149.898
Base-Backbone interact. energy: -1.339
local terms energy: -164.137240
where:
bonds (distance) C4'-P energy: -32.384
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -444.756975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.199987 (E_RNA)
where:
Base-Base interactions energy: -293.311
where: short stacking energy: -134.555
Base-Backbone interact. energy: -1.756
local terms energy: -157.133230
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -40.775
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -36.983
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -448.284448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.284448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.955127 (E_RNA)
where:
Base-Base interactions energy: -310.723
where: short stacking energy: -126.410
Base-Backbone interact. energy: -0.603
local terms energy: -143.628878
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -367.860434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.190759 (E_RNA)
where:
Base-Base interactions energy: -234.959
where: short stacking energy: -115.462
Base-Backbone interact. energy: -0.204
local terms energy: -139.027650
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -25.904
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -342.587643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.587643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.776029 (E_RNA)
where:
Base-Base interactions energy: -213.309
where: short stacking energy: -89.816
Base-Backbone interact. energy: -0.306
local terms energy: -134.160847
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -20.046
Dist. restrs. and SS energy: 5.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -230.286768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.286768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.583446 (E_RNA)
where:
Base-Base interactions energy: -126.213
where: short stacking energy: -67.666
Base-Backbone interact. energy: 2.560
local terms energy: -112.742822
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -40.357
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: 1.838
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -270.395815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.665406 (E_RNA)
where:
Base-Base interactions energy: -167.750
where: short stacking energy: -85.419
Base-Backbone interact. energy: -0.380
local terms energy: -109.782702
where:
bonds (distance) C4'-P energy: -19.947
bonds (distance) P-C4' energy: -18.718
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -18.275
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -576.387887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.916588 (E_RNA)
where:
Base-Base interactions energy: -387.494
where: short stacking energy: -171.841
Base-Backbone interact. energy: -0.007
local terms energy: -195.680038
where:
bonds (distance) C4'-P energy: -33.161
bonds (distance) P-C4' energy: -35.373
flat angles C4'-P-C4' energy: -41.529
flat angles P-C4'-P energy: -34.070
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -572.218023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.218023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.102618 (E_RNA)
where:
Base-Base interactions energy: -384.677
where: short stacking energy: -172.513
Base-Backbone interact. energy: -0.001
local terms energy: -193.424702
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -37.160
flat angles P-C4'-P energy: -30.267
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 5.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -532.937973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.438233 (E_RNA)
where:
Base-Base interactions energy: -370.110
where: short stacking energy: -154.974
Base-Backbone interact. energy: -0.278
local terms energy: -169.050061
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -36.649
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -503.402043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.402043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.474557 (E_RNA)
where:
Base-Base interactions energy: -352.026
where: short stacking energy: -160.678
Base-Backbone interact. energy: -0.651
local terms energy: -160.543901
where:
bonds (distance) C4'-P energy: -13.590
bonds (distance) P-C4' energy: -37.360
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -27.920
tors. eta vs tors. theta energy: -46.931
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -408.521979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.521979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.161823 (E_RNA)
where:
Base-Base interactions energy: -269.318
where: short stacking energy: -123.122
Base-Backbone interact. energy: -0.144
local terms energy: -145.699569
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 6.640 (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: 1
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -481.962935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.962935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.938570 (E_RNA)
where:
Base-Base interactions energy: -334.885
where: short stacking energy: -147.266
Base-Backbone interact. energy: 0.169
local terms energy: -153.222141
where:
bonds (distance) C4'-P energy: -35.026
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -41.302
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: 7, replica: 9
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -365.676401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.676401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.512608 (E_RNA)
where:
Base-Base interactions energy: -226.936
where: short stacking energy: -114.106
Base-Backbone interact. energy: 1.591
local terms energy: -146.167440
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -34.937
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -31.151
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -350.963472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.963472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.422381 (E_RNA)
where:
Base-Base interactions energy: -228.455
where: short stacking energy: -103.130
Base-Backbone interact. energy: -1.982
local terms energy: -126.985827
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -22.657
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -299.105650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.105650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.520258 (E_RNA)
where:
Base-Base interactions energy: -185.568
where: short stacking energy: -92.064
Base-Backbone interact. energy: 0.622
local terms energy: -119.574411
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -16.430
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -23.415
Dist. restrs. and SS energy: 5.415 (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: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -262.386962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.328070 (E_RNA)
where:
Base-Base interactions energy: -161.676
where: short stacking energy: -82.438
Base-Backbone interact. energy: 1.559
local terms energy: -109.211247
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -8.928
tors. eta vs tors. theta energy: -4.427
Dist. restrs. and SS energy: 6.941 (S_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: 138
Temperature: 0.900000
Total energy: -588.132085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.132085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.535988 (E_RNA)
where:
Base-Base interactions energy: -399.599
where: short stacking energy: -177.504
Base-Backbone interact. energy: -0.077
local terms energy: -195.609769
where:
bonds (distance) C4'-P energy: -35.709
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -38.473
flat angles P-C4'-P energy: -30.480
tors. eta vs tors. theta energy: -58.836
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -567.330902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.330902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.836026 (E_RNA)
where:
Base-Base interactions energy: -387.526
where: short stacking energy: -180.571
Base-Backbone interact. energy: -0.001
local terms energy: -186.308563
where:
bonds (distance) C4'-P energy: -33.307
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -39.213
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -54.889
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -547.006278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.006278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.576234 (E_RNA)
where:
Base-Base interactions energy: -380.926
where: short stacking energy: -162.695
Base-Backbone interact. energy: 0.071
local terms energy: -173.326685
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -35.349
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -54.227
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -513.174864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.174864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.890744 (E_RNA)
where:
Base-Base interactions energy: -335.759
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.272
local terms energy: -183.297751
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -35.518
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -54.442
Dist. restrs. and SS energy: 5.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -482.576467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.576467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.778276 (E_RNA)
where:
Base-Base interactions energy: -327.368
where: short stacking energy: -146.305
Base-Backbone interact. energy: 1.559
local terms energy: -163.968494
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -34.023
flat angles C4'-P-C4' energy: -36.010
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -418.887519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.887519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.461758 (E_RNA)
where:
Base-Base interactions energy: -262.280
where: short stacking energy: -126.351
Base-Backbone interact. energy: -0.028
local terms energy: -163.154171
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -39.170
flat angles C4'-P-C4' energy: -34.723
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -37.284
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -391.982712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.982712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.762034 (E_RNA)
where:
Base-Base interactions energy: -246.305
where: short stacking energy: -117.601
Base-Backbone interact. energy: -0.109
local terms energy: -152.348307
where:
bonds (distance) C4'-P energy: -35.391
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -20.301
tors. eta vs tors. theta energy: -32.339
Dist. restrs. and SS energy: 6.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -338.927199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.927199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.973825 (E_RNA)
where:
Base-Base interactions energy: -224.526
where: short stacking energy: -97.809
Base-Backbone interact. energy: -2.104
local terms energy: -120.344737
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -30.622
flat angles C4'-P-C4' energy: -28.758
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -23.551
Dist. restrs. and SS energy: 8.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -270.409548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.409548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.713336 (E_RNA)
where:
Base-Base interactions energy: -153.272
where: short stacking energy: -70.844
Base-Backbone interact. energy: -0.475
local terms energy: -121.966386
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -39.833
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -15.570
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -271.938188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.938188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.374008 (E_RNA)
where:
Base-Base interactions energy: -159.335
where: short stacking energy: -85.647
Base-Backbone interact. energy: -0.975
local terms energy: -118.063784
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -17.348
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -570.473004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.473004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.196365 (E_RNA)
where:
Base-Base interactions energy: -388.498
where: short stacking energy: -170.964
Base-Backbone interact. energy: -0.057
local terms energy: -188.641610
where:
bonds (distance) C4'-P energy: -36.854
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -27.051
tors. eta vs tors. theta energy: -57.905
Dist. restrs. and SS energy: 6.723 (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: 5
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -585.607053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.922929 (E_RNA)
where:
Base-Base interactions energy: -404.688
where: short stacking energy: -168.223
Base-Backbone interact. energy: -0.097
local terms energy: -187.137775
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -36.368
flat angles C4'-P-C4' energy: -38.415
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -531.005466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.000829 (E_RNA)
where:
Base-Base interactions energy: -362.105
where: short stacking energy: -167.953
Base-Backbone interact. energy: -0.209
local terms energy: -174.687425
where:
bonds (distance) C4'-P energy: -30.810
bonds (distance) P-C4' energy: -37.778
flat angles C4'-P-C4' energy: -36.651
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -507.063233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.063233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.142664 (E_RNA)
where:
Base-Base interactions energy: -351.340
where: short stacking energy: -147.601
Base-Backbone interact. energy: 1.544
local terms energy: -165.347082
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -36.315
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 8.079 (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: 10
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -499.594912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.021673 (E_RNA)
where:
Base-Base interactions energy: -332.798
where: short stacking energy: -144.773
Base-Backbone interact. energy: -0.598
local terms energy: -172.625844
where:
bonds (distance) C4'-P energy: -34.978
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -53.723
Dist. restrs. and SS energy: 6.427 (S_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: 139
Temperature: 1.150000
Total energy: -420.398017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.398017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.313102 (E_RNA)
where:
Base-Base interactions energy: -267.428
where: short stacking energy: -103.732
Base-Backbone interact. energy: -1.226
local terms energy: -158.658276
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -36.466
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -27.454
Dist. restrs. and SS energy: 6.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -384.308902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.308902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.374250 (E_RNA)
where:
Base-Base interactions energy: -262.104
where: short stacking energy: -127.558
Base-Backbone interact. energy: -0.104
local terms energy: -129.166106
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -32.664
flat angles P-C4'-P energy: -3.968
tors. eta vs tors. theta energy: -36.759
Dist. restrs. and SS energy: 7.065 (S_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: 139
Temperature: 1.250000
Total energy: -371.401994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.401994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.765845 (E_RNA)
where:
Base-Base interactions energy: -232.626
where: short stacking energy: -116.708
Base-Backbone interact. energy: -0.384
local terms energy: -144.755666
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -29.585
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -282.236916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.723405 (E_RNA)
where:
Base-Base interactions energy: -168.805
where: short stacking energy: -94.085
Base-Backbone interact. energy: -0.353
local terms energy: -119.007867
where:
bonds (distance) C4'-P energy: -21.423
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -20.065
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -256.208977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.208977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.813869 (E_RNA)
where:
Base-Base interactions energy: -153.003
where: short stacking energy: -68.313
Base-Backbone interact. energy: 0.404
local terms energy: -110.323457
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -23.985
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -6.697
Dist. restrs. and SS energy: 6.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -574.894814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.004534 (E_RNA)
where:
Base-Base interactions energy: -404.462
where: short stacking energy: -183.002
Base-Backbone interact. energy: -0.128
local terms energy: -177.592739
where:
bonds (distance) C4'-P energy: -36.493
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -17.678
tors. eta vs tors. theta energy: -59.579
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -570.419245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.419245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.535521 (E_RNA)
where:
Base-Base interactions energy: -387.279
where: short stacking energy: -172.832
Base-Backbone interact. energy: -0.190
local terms energy: -192.589312
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -38.541
flat angles P-C4'-P energy: -29.484
tors. eta vs tors. theta energy: -60.327
Dist. restrs. and SS energy: 7.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -545.595605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.595605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.611889 (E_RNA)
where:
Base-Base interactions energy: -359.199
where: short stacking energy: -160.669
Base-Backbone interact. energy: 1.681
local terms energy: -195.094250
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -38.114
flat angles C4'-P-C4' energy: -39.266
flat angles P-C4'-P energy: -28.325
tors. eta vs tors. theta energy: -56.896
Dist. restrs. and SS energy: 7.016 (S_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: 140
Temperature: 1.050000
Total energy: -496.464859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.889144 (E_RNA)
where:
Base-Base interactions energy: -345.468
where: short stacking energy: -140.680
Base-Backbone interact. energy: 1.588
local terms energy: -160.009181
where:
bonds (distance) C4'-P energy: -36.512
bonds (distance) P-C4' energy: -33.100
flat angles C4'-P-C4' energy: -36.386
flat angles P-C4'-P energy: -8.476
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -466.946890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.211224 (E_RNA)
where:
Base-Base interactions energy: -309.655
where: short stacking energy: -137.249
Base-Backbone interact. energy: 1.600
local terms energy: -165.155350
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -39.050
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -40.780
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -389.247856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.247856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.517236 (E_RNA)
where:
Base-Base interactions energy: -255.758
where: short stacking energy: -110.219
Base-Backbone interact. energy: -0.415
local terms energy: -139.343903
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -18.390
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -38.862
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -396.463984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.463984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.434073 (E_RNA)
where:
Base-Base interactions energy: -256.552
where: short stacking energy: -122.951
Base-Backbone interact. energy: -0.155
local terms energy: -145.727254
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -15.925
tors. eta vs tors. theta energy: -41.144
Dist. restrs. and SS energy: 5.970 (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: 8
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -350.306019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.306019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.645033 (E_RNA)
where:
Base-Base interactions energy: -223.493
where: short stacking energy: -103.787
Base-Backbone interact. energy: -0.153
local terms energy: -132.999626
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -31.613
Dist. restrs. and SS energy: 6.339 (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: 7
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -281.580448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.580448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.914215 (E_RNA)
where:
Base-Base interactions energy: -176.379
where: short stacking energy: -97.776
Base-Backbone interact. energy: -0.192
local terms energy: -113.519517
where:
bonds (distance) C4'-P energy: -33.028
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -9.134
tors. eta vs tors. theta energy: -18.937
Dist. restrs. and SS energy: 8.334 (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: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -259.044160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.044160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.428361 (E_RNA)
where:
Base-Base interactions energy: -143.640
where: short stacking energy: -79.850
Base-Backbone interact. energy: -0.990
local terms energy: -119.798201
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -17.377
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -573.063432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.063432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.638527 (E_RNA)
where:
Base-Base interactions energy: -402.367
where: short stacking energy: -172.051
Base-Backbone interact. energy: -0.816
local terms energy: -176.454741
where:
bonds (distance) C4'-P energy: -37.550
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -55.532
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -579.797439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.797439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.471701 (E_RNA)
where:
Base-Base interactions energy: -400.901
where: short stacking energy: -178.378
Base-Backbone interact. energy: -0.319
local terms energy: -185.251262
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -34.495
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -58.898
Dist. restrs. and SS energy: 6.674 (S_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: 141
Temperature: 1.000000
Total energy: -543.490769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.180744 (E_RNA)
where:
Base-Base interactions energy: -368.129
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.561
local terms energy: -181.491164
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -39.195
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -455.170579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.225632 (E_RNA)
where:
Base-Base interactions energy: -304.549
where: short stacking energy: -138.916
Base-Backbone interact. energy: -0.278
local terms energy: -159.684549
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 7.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -461.927111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.028892 (E_RNA)
where:
Base-Base interactions energy: -321.088
where: short stacking energy: -135.431
Base-Backbone interact. energy: -0.565
local terms energy: -147.375928
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -36.115
Dist. restrs. and SS energy: 7.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -398.333793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.182955 (E_RNA)
where:
Base-Base interactions energy: -257.797
where: short stacking energy: -119.118
Base-Backbone interact. energy: -0.332
local terms energy: -147.053272
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -32.542
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -30.742
Dist. restrs. and SS energy: 6.849 (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: 3
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -393.343462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.343462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.930794 (E_RNA)
where:
Base-Base interactions energy: -260.218
where: short stacking energy: -126.002
Base-Backbone interact. energy: 0.360
local terms energy: -140.072564
where:
bonds (distance) C4'-P energy: -19.217
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -33.809
Dist. restrs. and SS energy: 6.587 (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: 141
Temperature: 1.250000
Total energy: -392.383356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.383356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.269720 (E_RNA)
where:
Base-Base interactions energy: -268.507
where: short stacking energy: -113.026
Base-Backbone interact. energy: -0.661
local terms energy: -130.222676
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -12.482
tors. eta vs tors. theta energy: -29.616
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -296.934529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.810074 (E_RNA)
where:
Base-Base interactions energy: -185.940
where: short stacking energy: -98.714
Base-Backbone interact. energy: -0.916
local terms energy: -115.954278
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -31.603
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -19.481
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -292.909453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.909453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.040716 (E_RNA)
where:
Base-Base interactions energy: -185.701
where: short stacking energy: -85.284
Base-Backbone interact. energy: -0.556
local terms energy: -115.291207
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -8.697
tors. eta vs tors. theta energy: -18.940
Dist. restrs. and SS energy: 7.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -578.730326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.459992 (E_RNA)
where:
Base-Base interactions energy: -396.210
where: short stacking energy: -176.908
Base-Backbone interact. energy: -0.367
local terms energy: -188.882938
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -56.406
Dist. restrs. and SS energy: 6.730 (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: 2
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -552.405657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.405657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.798941 (E_RNA)
where:
Base-Base interactions energy: -389.163
where: short stacking energy: -158.826
Base-Backbone interact. energy: -0.259
local terms energy: -169.377389
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -27.411
flat angles P-C4'-P energy: -30.738
tors. eta vs tors. theta energy: -52.890
Dist. restrs. and SS energy: 6.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -533.857481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.940324 (E_RNA)
where:
Base-Base interactions energy: -360.718
where: short stacking energy: -160.876
Base-Backbone interact. energy: 0.096
local terms energy: -180.319018
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -34.958
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -30.208
tors. eta vs tors. theta energy: -51.142
Dist. restrs. and SS energy: 7.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -457.043968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.043968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.001896 (E_RNA)
where:
Base-Base interactions energy: -297.113
where: short stacking energy: -133.062
Base-Backbone interact. energy: -1.503
local terms energy: -164.385777
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -35.037
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -469.270461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.270461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.303069 (E_RNA)
where:
Base-Base interactions energy: -319.862
where: short stacking energy: -133.229
Base-Backbone interact. energy: -1.149
local terms energy: -156.292809
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -33.156
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -39.845
Dist. restrs. and SS energy: 8.033 (S_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: 142
Temperature: 1.150000
Total energy: -378.295707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.692120 (E_RNA)
where:
Base-Base interactions energy: -250.826
where: short stacking energy: -114.992
Base-Backbone interact. energy: 0.975
local terms energy: -136.841456
where:
bonds (distance) C4'-P energy: -31.076
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -27.677
Dist. restrs. and SS energy: 8.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -418.468109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.468109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.783216 (E_RNA)
where:
Base-Base interactions energy: -279.537
where: short stacking energy: -113.733
Base-Backbone interact. energy: -0.175
local terms energy: -145.070535
where:
bonds (distance) C4'-P energy: -31.867
bonds (distance) P-C4' energy: -28.719
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -33.865
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -375.862469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.862469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.934221 (E_RNA)
where:
Base-Base interactions energy: -239.990
where: short stacking energy: -103.539
Base-Backbone interact. energy: -0.775
local terms energy: -142.169022
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -27.437
Dist. restrs. and SS energy: 7.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -313.338573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.216886 (E_RNA)
where:
Base-Base interactions energy: -201.978
where: short stacking energy: -95.559
Base-Backbone interact. energy: 2.744
local terms energy: -119.983737
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -21.694
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -259.095737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.095737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.027834 (E_RNA)
where:
Base-Base interactions energy: -149.289
where: short stacking energy: -65.630
Base-Backbone interact. energy: -0.590
local terms energy: -116.149048
where:
bonds (distance) C4'-P energy: -30.246
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -24.986
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -11.464
Dist. restrs. and SS energy: 6.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -582.133434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.063772 (E_RNA)
where:
Base-Base interactions energy: -397.617
where: short stacking energy: -179.811
Base-Backbone interact. energy: -0.175
local terms energy: -190.271861
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -36.876
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -29.776
tors. eta vs tors. theta energy: -53.157
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -542.385260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.185104 (E_RNA)
where:
Base-Base interactions energy: -369.520
where: short stacking energy: -168.797
Base-Backbone interact. energy: -0.067
local terms energy: -178.598321
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -38.904
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -54.209
Dist. restrs. and SS energy: 5.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -538.571094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.571094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.626671 (E_RNA)
where:
Base-Base interactions energy: -382.644
where: short stacking energy: -164.468
Base-Backbone interact. energy: -0.398
local terms energy: -162.584723
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -54.580
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -478.433958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.433958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.228175 (E_RNA)
where:
Base-Base interactions energy: -330.416
where: short stacking energy: -147.825
Base-Backbone interact. energy: 0.839
local terms energy: -155.651452
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -37.631
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -398.802416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.802416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.526075 (E_RNA)
where:
Base-Base interactions energy: -259.043
where: short stacking energy: -118.299
Base-Backbone interact. energy: -0.488
local terms energy: -146.252736
where:
bonds (distance) C4'-P energy: -33.367
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -31.970
Dist. restrs. and SS energy: 5.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -391.832063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.599020 (E_RNA)
where:
Base-Base interactions energy: -248.070
where: short stacking energy: -114.528
Base-Backbone interact. energy: -0.456
local terms energy: -151.073431
where:
bonds (distance) C4'-P energy: -32.719
bonds (distance) P-C4' energy: -37.093
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -19.186
tors. eta vs tors. theta energy: -30.480
Dist. restrs. and SS energy: 7.767 (S_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: 143
Temperature: 1.200000
Total energy: -382.064901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.064901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.626301 (E_RNA)
where:
Base-Base interactions energy: -250.801
where: short stacking energy: -112.794
Base-Backbone interact. energy: -1.184
local terms energy: -137.642013
where:
bonds (distance) C4'-P energy: -20.584
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -27.111
Dist. restrs. and SS energy: 7.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -360.366538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.366538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.559848 (E_RNA)
where:
Base-Base interactions energy: -235.451
where: short stacking energy: -104.430
Base-Backbone interact. energy: 0.400
local terms energy: -131.508657
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -25.790
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -303.817599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.817599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.526697 (E_RNA)
where:
Base-Base interactions energy: -183.789
where: short stacking energy: -90.756
Base-Backbone interact. energy: -0.286
local terms energy: -127.452297
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -37.791
flat angles C4'-P-C4' energy: -21.189
flat angles P-C4'-P energy: -11.866
tors. eta vs tors. theta energy: -26.518
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -270.641932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.641932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.924248 (E_RNA)
where:
Base-Base interactions energy: -163.821
where: short stacking energy: -82.019
Base-Backbone interact. energy: -1.410
local terms energy: -111.692749
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -15.803
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -558.749603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.749603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.440487 (E_RNA)
where:
Base-Base interactions energy: -383.325
where: short stacking energy: -160.588
Base-Backbone interact. energy: -1.049
local terms energy: -181.066928
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -39.829
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -573.229751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.229751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.071993 (E_RNA)
where:
Base-Base interactions energy: -401.275
where: short stacking energy: -177.147
Base-Backbone interact. energy: -0.185
local terms energy: -178.611753
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -35.696
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -57.303
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -531.987098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.987098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.818946 (E_RNA)
where:
Base-Base interactions energy: -363.160
where: short stacking energy: -153.950
Base-Backbone interact. energy: -0.268
local terms energy: -176.280199
where:
bonds (distance) C4'-P energy: -33.745
bonds (distance) P-C4' energy: -34.388
flat angles C4'-P-C4' energy: -38.995
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -46.918
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -490.780657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.780657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.582685 (E_RNA)
where:
Base-Base interactions energy: -346.831
where: short stacking energy: -148.624
Base-Backbone interact. energy: 0.411
local terms energy: -151.162494
where:
bonds (distance) C4'-P energy: -29.367
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 6.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -412.371345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.371345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.430255 (E_RNA)
where:
Base-Base interactions energy: -276.853
where: short stacking energy: -136.627
Base-Backbone interact. energy: -0.488
local terms energy: -145.342818
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -38.685
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -26.710
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -382.614675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.614675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.930380 (E_RNA)
where:
Base-Base interactions energy: -252.366
where: short stacking energy: -117.967
Base-Backbone interact. energy: -1.102
local terms energy: -136.462704
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -32.689
Dist. restrs. and SS energy: 7.316 (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: 3
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -372.589496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.589496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.592313 (E_RNA)
where:
Base-Base interactions energy: -231.007
where: short stacking energy: -112.674
Base-Backbone interact. energy: -0.349
local terms energy: -148.236234
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -27.520
tors. eta vs tors. theta energy: -26.668
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -352.907566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.907566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.605419 (E_RNA)
where:
Base-Base interactions energy: -240.588
where: short stacking energy: -99.828
Base-Backbone interact. energy: 0.209
local terms energy: -119.226935
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -21.012
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -26.904
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -278.382174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.575791 (E_RNA)
where:
Base-Base interactions energy: -173.632
where: short stacking energy: -91.995
Base-Backbone interact. energy: 1.204
local terms energy: -112.147671
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -37.850
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 6.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -272.967042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.889397 (E_RNA)
where:
Base-Base interactions energy: -152.681
where: short stacking energy: -71.295
Base-Backbone interact. energy: -0.894
local terms energy: -126.314975
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -36.987
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -14.076
Dist. restrs. and SS energy: 6.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -557.501670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.608511 (E_RNA)
where:
Base-Base interactions energy: -379.492
where: short stacking energy: -162.059
Base-Backbone interact. energy: -0.726
local terms energy: -184.390387
where:
bonds (distance) C4'-P energy: -34.524
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -55.508
Dist. restrs. and SS energy: 7.107 (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: 5
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -572.277892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.277892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.973560 (E_RNA)
where:
Base-Base interactions energy: -398.783
where: short stacking energy: -185.349
Base-Backbone interact. energy: -0.218
local terms energy: -179.972707
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -38.305
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -58.860
Dist. restrs. and SS energy: 6.696 (S_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: 145
Temperature: 1.000000
Total energy: -551.953816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.953816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.458998 (E_RNA)
where:
Base-Base interactions energy: -386.663
where: short stacking energy: -172.177
Base-Backbone interact. energy: -0.172
local terms energy: -171.624469
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -51.745
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -507.867816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.867816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.937836 (E_RNA)
where:
Base-Base interactions energy: -356.624
where: short stacking energy: -155.559
Base-Backbone interact. energy: -0.323
local terms energy: -161.990298
where:
bonds (distance) C4'-P energy: -29.052
bonds (distance) P-C4' energy: -37.484
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 11.070 (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: 145
Temperature: 1.100000
Total energy: -424.075893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.439989 (E_RNA)
where:
Base-Base interactions energy: -283.227
where: short stacking energy: -119.325
Base-Backbone interact. energy: 0.969
local terms energy: -148.957234
where:
bonds (distance) C4'-P energy: -31.129
bonds (distance) P-C4' energy: -35.194
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -30.162
Dist. restrs. and SS energy: 6.364 (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: 145
Temperature: 1.150000
Total energy: -390.317355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.317355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.176007 (E_RNA)
where:
Base-Base interactions energy: -261.146
where: short stacking energy: -118.487
Base-Backbone interact. energy: -0.872
local terms energy: -135.750607
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -25.927
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -33.584
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -363.762029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.650302 (E_RNA)
where:
Base-Base interactions energy: -230.947
where: short stacking energy: -112.349
Base-Backbone interact. energy: -0.845
local terms energy: -141.469889
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -39.765
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -38.291
Dist. restrs. and SS energy: 7.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -340.111186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.210375 (E_RNA)
where:
Base-Base interactions energy: -211.900
where: short stacking energy: -94.281
Base-Backbone interact. energy: -0.328
local terms energy: -136.559465
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -34.926
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -22.809
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -277.257334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.103507 (E_RNA)
where:
Base-Base interactions energy: -158.090
where: short stacking energy: -77.851
Base-Backbone interact. energy: -0.304
local terms energy: -125.709873
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -19.885
Dist. restrs. and SS energy: 6.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -250.594481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.408430 (E_RNA)
where:
Base-Base interactions energy: -133.906
where: short stacking energy: -60.845
Base-Backbone interact. energy: -0.463
local terms energy: -123.039515
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -12.722
Dist. restrs. and SS energy: 6.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -571.698788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.698788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.045643 (E_RNA)
where:
Base-Base interactions energy: -401.153
where: short stacking energy: -175.181
Base-Backbone interact. energy: -0.397
local terms energy: -176.587515
where:
bonds (distance) C4'-P energy: -32.720
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -54.784
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -561.685418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.685418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.619038 (E_RNA)
where:
Base-Base interactions energy: -383.482
where: short stacking energy: -179.948
Base-Backbone interact. energy: -0.503
local terms energy: -184.634711
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -37.337
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -58.173
Dist. restrs. and SS energy: 6.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -536.067043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.067043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.671557 (E_RNA)
where:
Base-Base interactions energy: -381.562
where: short stacking energy: -149.548
Base-Backbone interact. energy: -0.880
local terms energy: -160.229405
where:
bonds (distance) C4'-P energy: -37.678
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -50.795
Dist. restrs. and SS energy: 6.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -514.567384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.682157 (E_RNA)
where:
Base-Base interactions energy: -355.825
where: short stacking energy: -150.157
Base-Backbone interact. energy: -1.046
local terms energy: -165.811105
where:
bonds (distance) C4'-P energy: -34.356
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -43.522
Dist. restrs. and SS energy: 8.115 (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: 10
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -431.662884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.662884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.479129 (E_RNA)
where:
Base-Base interactions energy: -294.033
where: short stacking energy: -139.798
Base-Backbone interact. energy: 0.205
local terms energy: -144.651528
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 6.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -407.895760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.895760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.559664 (E_RNA)
where:
Base-Base interactions energy: -274.180
where: short stacking energy: -131.531
Base-Backbone interact. energy: -0.932
local terms energy: -140.763423
where:
bonds (distance) C4'-P energy: -29.570
bonds (distance) P-C4' energy: -35.881
flat angles C4'-P-C4' energy: -20.308
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -35.020
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -409.323987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.323987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.963004 (E_RNA)
where:
Base-Base interactions energy: -275.415
where: short stacking energy: -117.306
Base-Backbone interact. energy: 1.722
local terms energy: -143.269803
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -36.605
Dist. restrs. and SS energy: 7.639 (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: 146
Temperature: 1.250000
Total energy: -328.264803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.264803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.280650 (E_RNA)
where:
Base-Base interactions energy: -201.356
where: short stacking energy: -105.112
Base-Backbone interact. energy: -0.533
local terms energy: -133.390712
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -30.423
Dist. restrs. and SS energy: 7.016 (S_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: 146
Temperature: 1.300000
Total energy: -259.024537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.024537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.390462 (E_RNA)
where:
Base-Base interactions energy: -159.994
where: short stacking energy: -74.685
Base-Backbone interact. energy: -0.448
local terms energy: -105.516213
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -8.252
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -254.866721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.255728 (E_RNA)
where:
Base-Base interactions energy: -142.208
where: short stacking energy: -68.435
Base-Backbone interact. energy: 0.324
local terms energy: -119.371011
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -16.214
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -580.352700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.352700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.706916 (E_RNA)
where:
Base-Base interactions energy: -394.008
where: short stacking energy: -172.151
Base-Backbone interact. energy: -0.148
local terms energy: -193.091167
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -42.652
flat angles C4'-P-C4' energy: -39.089
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -55.810
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -565.500220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.500220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.299572 (E_RNA)
where:
Base-Base interactions energy: -387.653
where: short stacking energy: -165.141
Base-Backbone interact. energy: -0.122
local terms energy: -184.525232
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -40.042
flat angles P-C4'-P energy: -29.501
tors. eta vs tors. theta energy: -53.730
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -546.821840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.821840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.215764 (E_RNA)
where:
Base-Base interactions energy: -380.660
where: short stacking energy: -166.143
Base-Backbone interact. energy: -0.221
local terms energy: -173.333974
where:
bonds (distance) C4'-P energy: -36.287
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 7.394 (S_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: 147
Temperature: 1.050000
Total energy: -508.473732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.473732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.573293 (E_RNA)
where:
Base-Base interactions energy: -340.234
where: short stacking energy: -150.921
Base-Backbone interact. energy: -1.105
local terms energy: -173.234773
where:
bonds (distance) C4'-P energy: -34.587
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -38.557
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -448.527186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.527186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.166558 (E_RNA)
where:
Base-Base interactions energy: -295.312
where: short stacking energy: -132.370
Base-Backbone interact. energy: -0.507
local terms energy: -159.347787
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -35.745
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 6.639 (S_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: 147
Temperature: 1.150000
Total energy: -414.418050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.418050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.028549 (E_RNA)
where:
Base-Base interactions energy: -274.920
where: short stacking energy: -125.147
Base-Backbone interact. energy: -0.568
local terms energy: -146.540807
where:
bonds (distance) C4'-P energy: -34.939
bonds (distance) P-C4' energy: -14.571
flat angles C4'-P-C4' energy: -36.260
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -35.771
Dist. restrs. and SS energy: 7.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -419.437403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.437403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.467506 (E_RNA)
where:
Base-Base interactions energy: -278.331
where: short stacking energy: -128.902
Base-Backbone interact. energy: -1.529
local terms energy: -147.607686
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -37.613
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -33.978
Dist. restrs. and SS energy: 8.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -329.715686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.715686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.008088 (E_RNA)
where:
Base-Base interactions energy: -207.010
where: short stacking energy: -105.462
Base-Backbone interact. energy: -1.040
local terms energy: -134.977852
where:
bonds (distance) C4'-P energy: -34.225
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -26.367
Dist. restrs. and SS energy: 6.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.019 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -312.676075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.889118 (E_RNA)
where:
Base-Base interactions energy: -201.165
where: short stacking energy: -82.371
Base-Backbone interact. energy: 0.129
local terms energy: -116.853672
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -14.685
Dist. restrs. and SS energy: 5.213 (S_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: 147
Temperature: 1.350000
Total energy: -260.120413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.784214 (E_RNA)
where:
Base-Base interactions energy: -141.385
where: short stacking energy: -68.056
Base-Backbone interact. energy: 0.426
local terms energy: -125.825595
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -23.752
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -12.633
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -578.830886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.830886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.417211 (E_RNA)
where:
Base-Base interactions energy: -399.749
where: short stacking energy: -180.130
Base-Backbone interact. energy: -0.068
local terms energy: -185.600830
where:
bonds (distance) C4'-P energy: -40.333
bonds (distance) P-C4' energy: -33.038
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -56.183
Dist. restrs. and SS energy: 6.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -580.839443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.839443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.557420 (E_RNA)
where:
Base-Base interactions energy: -404.232
where: short stacking energy: -178.210
Base-Backbone interact. energy: -1.813
local terms energy: -182.512844
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -38.506
flat angles P-C4'-P energy: -24.472
tors. eta vs tors. theta energy: -54.826
Dist. restrs. and SS energy: 7.718 (S_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: 148
Temperature: 1.000000
Total energy: -514.571798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.488699 (E_RNA)
where:
Base-Base interactions energy: -354.516
where: short stacking energy: -158.294
Base-Backbone interact. energy: -0.255
local terms energy: -165.717738
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -38.151
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -52.014
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -507.310990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.310990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.410481 (E_RNA)
where:
Base-Base interactions energy: -352.915
where: short stacking energy: -157.862
Base-Backbone interact. energy: -1.067
local terms energy: -160.428465
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -34.414
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -433.867823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.867823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.023469 (E_RNA)
where:
Base-Base interactions energy: -281.529
where: short stacking energy: -141.472
Base-Backbone interact. energy: -0.504
local terms energy: -158.990427
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -33.921
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -414.080485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.080485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.416796 (E_RNA)
where:
Base-Base interactions energy: -275.702
where: short stacking energy: -127.371
Base-Backbone interact. energy: -0.798
local terms energy: -143.917484
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -31.202
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -389.778672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.778672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.671987 (E_RNA)
where:
Base-Base interactions energy: -252.487
where: short stacking energy: -125.496
Base-Backbone interact. energy: -0.176
local terms energy: -144.008897
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -36.479
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -25.779
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -310.850967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.850967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.238406 (E_RNA)
where:
Base-Base interactions energy: -197.638
where: short stacking energy: -86.992
Base-Backbone interact. energy: 1.429
local terms energy: -123.934748
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -28.864
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -16.605
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -296.733876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.897405 (E_RNA)
where:
Base-Base interactions energy: -177.338
where: short stacking energy: -95.970
Base-Backbone interact. energy: -0.510
local terms energy: -125.049564
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -33.485
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -258.324539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.324539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.742506 (E_RNA)
where:
Base-Base interactions energy: -144.476
where: short stacking energy: -73.801
Base-Backbone interact. energy: 2.566
local terms energy: -121.832294
where:
bonds (distance) C4'-P energy: -30.777
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -17.647
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -572.446421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.446421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.469418 (E_RNA)
where:
Base-Base interactions energy: -394.796
where: short stacking energy: -169.361
Base-Backbone interact. energy: 0.177
local terms energy: -183.850480
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -36.419
flat angles C4'-P-C4' energy: -36.504
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -53.344
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -572.485718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.485718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.366761 (E_RNA)
where:
Base-Base interactions energy: -397.163
where: short stacking energy: -174.067
Base-Backbone interact. energy: -0.085
local terms energy: -182.118388
where:
bonds (distance) C4'-P energy: -34.719
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -57.531
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -502.067945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.067945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.026283 (E_RNA)
where:
Base-Base interactions energy: -342.030
where: short stacking energy: -141.556
Base-Backbone interact. energy: -0.108
local terms energy: -165.888403
where:
bonds (distance) C4'-P energy: -35.106
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -516.240564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.240564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.555157 (E_RNA)
where:
Base-Base interactions energy: -351.198
where: short stacking energy: -148.918
Base-Backbone interact. energy: -0.316
local terms energy: -171.276620
where:
bonds (distance) C4'-P energy: -35.750
bonds (distance) P-C4' energy: -34.163
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -430.978566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.867698 (E_RNA)
where:
Base-Base interactions energy: -278.090
where: short stacking energy: -122.949
Base-Backbone interact. energy: -0.309
local terms energy: -160.246762
where:
bonds (distance) C4'-P energy: -37.405
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -38.387
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -28.647
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -425.460305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.460305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.517033 (E_RNA)
where:
Base-Base interactions energy: -284.785
where: short stacking energy: -136.087
Base-Backbone interact. energy: -0.219
local terms energy: -148.513214
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -27.995
flat angles P-C4'-P energy: -28.212
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -414.627351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.627351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.410747 (E_RNA)
where:
Base-Base interactions energy: -273.792
where: short stacking energy: -123.218
Base-Backbone interact. energy: -0.864
local terms energy: -148.549403
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -39.208
Dist. restrs. and SS energy: 7.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -311.559462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.559462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.705210 (E_RNA)
where:
Base-Base interactions energy: -199.680
where: short stacking energy: -92.554
Base-Backbone interact. energy: -0.233
local terms energy: -117.792635
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -15.344
tors. eta vs tors. theta energy: -19.609
Dist. restrs. and SS energy: 6.146 (S_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: 149
Temperature: 1.300000
Total energy: -303.208295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.208295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.554586 (E_RNA)
where:
Base-Base interactions energy: -181.163
where: short stacking energy: -85.074
Base-Backbone interact. energy: -2.766
local terms energy: -125.626158
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -24.411
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -18.633
Dist. restrs. and SS energy: 6.346 (S_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: 149
Temperature: 1.350000
Total energy: -290.342607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.342607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.386302 (E_RNA)
where:
Base-Base interactions energy: -167.505
where: short stacking energy: -84.281
Base-Backbone interact. energy: 1.133
local terms energy: -133.014341
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -17.208
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 9.044 (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: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -582.009831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.009831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.575601 (E_RNA)
where:
Base-Base interactions energy: -398.955
where: short stacking energy: -171.573
Base-Backbone interact. energy: -0.240
local terms energy: -189.380726
where:
bonds (distance) C4'-P energy: -35.904
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -39.243
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -55.882
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -571.373254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.373254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.874442 (E_RNA)
where:
Base-Base interactions energy: -390.884
where: short stacking energy: -168.756
Base-Backbone interact. energy: -0.259
local terms energy: -186.730941
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -34.527
flat angles C4'-P-C4' energy: -36.762
flat angles P-C4'-P energy: -31.456
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 6.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -516.174644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.126709 (E_RNA)
where:
Base-Base interactions energy: -340.330
where: short stacking energy: -150.077
Base-Backbone interact. energy: -0.224
local terms energy: -183.100726
where:
bonds (distance) C4'-P energy: -32.362
bonds (distance) P-C4' energy: -35.777
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -51.944
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -502.844924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.844924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.457996 (E_RNA)
where:
Base-Base interactions energy: -354.469
where: short stacking energy: -152.102
Base-Backbone interact. energy: -0.763
local terms energy: -153.225848
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -49.592
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -423.649966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.649966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.914001 (E_RNA)
where:
Base-Base interactions energy: -277.623
where: short stacking energy: -124.267
Base-Backbone interact. energy: -0.114
local terms energy: -152.177388
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -39.968
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -427.784165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.031861 (E_RNA)
where:
Base-Base interactions energy: -299.338
where: short stacking energy: -116.304
Base-Backbone interact. energy: 0.788
local terms energy: -135.481996
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -12.350
tors. eta vs tors. theta energy: -32.716
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -411.304546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.304546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.279515 (E_RNA)
where:
Base-Base interactions energy: -278.845
where: short stacking energy: -131.360
Base-Backbone interact. energy: -0.252
local terms energy: -139.182717
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -33.511
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -307.940903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.774663 (E_RNA)
where:
Base-Base interactions energy: -183.737
where: short stacking energy: -95.053
Base-Backbone interact. energy: -0.150
local terms energy: -129.887887
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -22.080
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -290.683435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.347415 (E_RNA)
where:
Base-Base interactions energy: -176.059
where: short stacking energy: -92.412
Base-Backbone interact. energy: -0.732
local terms energy: -120.557037
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -15.589
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -289.438829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.438829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.119333 (E_RNA)
where:
Base-Base interactions energy: -171.613
where: short stacking energy: -76.117
Base-Backbone interact. energy: -1.942
local terms energy: -122.564323
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -36.309
flat angles C4'-P-C4' energy: -24.683
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -19.666
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -577.348893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.348893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.528621 (E_RNA)
where:
Base-Base interactions energy: -393.451
where: short stacking energy: -181.142
Base-Backbone interact. energy: -0.016
local terms energy: -192.741293
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -38.082
flat angles C4'-P-C4' energy: -37.620
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -58.508
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -588.193658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.193658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.124193 (E_RNA)
where:
Base-Base interactions energy: -408.714
where: short stacking energy: -184.321
Base-Backbone interact. energy: -0.526
local terms energy: -185.884145
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -33.098
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -31.260
tors. eta vs tors. theta energy: -60.537
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -530.478700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.478700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.540173 (E_RNA)
where:
Base-Base interactions energy: -368.331
where: short stacking energy: -161.496
Base-Backbone interact. energy: -0.626
local terms energy: -167.583424
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -36.579
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -521.031219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.031219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.560788 (E_RNA)
where:
Base-Base interactions energy: -349.492
where: short stacking energy: -149.435
Base-Backbone interact. energy: -0.261
local terms energy: -177.807734
where:
bonds (distance) C4'-P energy: -36.383
bonds (distance) P-C4' energy: -31.476
flat angles C4'-P-C4' energy: -37.435
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -52.018
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -461.222592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.222592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.727062 (E_RNA)
where:
Base-Base interactions energy: -302.970
where: short stacking energy: -133.932
Base-Backbone interact. energy: -0.645
local terms energy: -165.111967
where:
bonds (distance) C4'-P energy: -33.613
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -38.992
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -39.244
Dist. restrs. and SS energy: 7.504 (S_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: 151
Temperature: 1.150000
Total energy: -434.305008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.123397 (E_RNA)
where:
Base-Base interactions energy: -271.414
where: short stacking energy: -127.237
Base-Backbone interact. energy: -0.446
local terms energy: -169.263525
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -37.169
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -42.369
Dist. restrs. and SS energy: 6.818 (S_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: 151
Temperature: 1.200000
Total energy: -410.535698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.535698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.598648 (E_RNA)
where:
Base-Base interactions energy: -265.696
where: short stacking energy: -135.219
Base-Backbone interact. energy: -0.121
local terms energy: -150.781748
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -41.219
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -310.102620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.102620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.164641 (E_RNA)
where:
Base-Base interactions energy: -196.422
where: short stacking energy: -96.697
Base-Backbone interact. energy: -0.611
local terms energy: -121.131859
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -34.060
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -9.319
tors. eta vs tors. theta energy: -23.323
Dist. restrs. and SS energy: 8.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -278.509532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.580442 (E_RNA)
where:
Base-Base interactions energy: -156.836
where: short stacking energy: -85.429
Base-Backbone interact. energy: -0.429
local terms energy: -129.117829
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -21.547
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -297.916378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.028788 (E_RNA)
where:
Base-Base interactions energy: -175.105
where: short stacking energy: -95.688
Base-Backbone interact. energy: -0.697
local terms energy: -128.226864
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -580.252743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.252743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.383333 (E_RNA)
where:
Base-Base interactions energy: -394.223
where: short stacking energy: -165.712
Base-Backbone interact. energy: -0.394
local terms energy: -192.766004
where:
bonds (distance) C4'-P energy: -36.470
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -36.872
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -57.668
Dist. restrs. and SS energy: 7.131 (S_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: 152
Temperature: 0.950000
Total energy: -548.000292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.000292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.090825 (E_RNA)
where:
Base-Base interactions energy: -366.469
where: short stacking energy: -166.935
Base-Backbone interact. energy: -0.556
local terms energy: -187.065726
where:
bonds (distance) C4'-P energy: -35.910
bonds (distance) P-C4' energy: -34.226
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -28.390
tors. eta vs tors. theta energy: -52.085
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -512.558388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.024934 (E_RNA)
where:
Base-Base interactions energy: -350.951
where: short stacking energy: -152.715
Base-Backbone interact. energy: -0.207
local terms energy: -168.867313
where:
bonds (distance) C4'-P energy: -36.447
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 7.467 (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: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -503.349989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.349989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.694441 (E_RNA)
where:
Base-Base interactions energy: -345.928
where: short stacking energy: -145.386
Base-Backbone interact. energy: -0.242
local terms energy: -163.524563
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -446.240464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.240464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.660487 (E_RNA)
where:
Base-Base interactions energy: -306.113
where: short stacking energy: -143.653
Base-Backbone interact. energy: 0.799
local terms energy: -148.346359
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -39.667
Dist. restrs. and SS energy: 7.420 (S_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: 152
Temperature: 1.150000
Total energy: -455.401803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.896139 (E_RNA)
where:
Base-Base interactions energy: -299.284
where: short stacking energy: -156.471
Base-Backbone interact. energy: 0.239
local terms energy: -162.850839
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -46.373
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -403.979295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.979295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.647921 (E_RNA)
where:
Base-Base interactions energy: -269.464
where: short stacking energy: -122.099
Base-Backbone interact. energy: -0.344
local terms energy: -140.840502
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -15.284
tors. eta vs tors. theta energy: -37.388
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -318.622205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.340779 (E_RNA)
where:
Base-Base interactions energy: -203.687
where: short stacking energy: -105.780
Base-Backbone interact. energy: -0.138
local terms energy: -121.515486
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -28.169
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -28.682
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -281.385562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.379281 (E_RNA)
where:
Base-Base interactions energy: -167.721
where: short stacking energy: -80.722
Base-Backbone interact. energy: -0.037
local terms energy: -120.621033
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -27.189
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -15.494
Dist. restrs. and SS energy: 6.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -296.515636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.515636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.591753 (E_RNA)
where:
Base-Base interactions energy: -183.627
where: short stacking energy: -97.022
Base-Backbone interact. energy: -0.527
local terms energy: -118.437075
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -20.520
Dist. restrs. and SS energy: 6.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -589.846277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.330944 (E_RNA)
where:
Base-Base interactions energy: -411.413
where: short stacking energy: -190.295
Base-Backbone interact. energy: -0.502
local terms energy: -184.415560
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -31.653
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -57.546
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -572.245840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.569295 (E_RNA)
where:
Base-Base interactions energy: -395.271
where: short stacking energy: -178.795
Base-Backbone interact. energy: -0.639
local terms energy: -182.659821
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -59.217
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -509.750807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.750807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.873624 (E_RNA)
where:
Base-Base interactions energy: -357.001
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.191
local terms energy: -159.681979
where:
bonds (distance) C4'-P energy: -36.338
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -12.852
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -499.465808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.465808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.309278 (E_RNA)
where:
Base-Base interactions energy: -353.453
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.235
local terms energy: -152.621041
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 6.843 (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: 9
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -429.493752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.493752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.068913 (E_RNA)
where:
Base-Base interactions energy: -270.921
where: short stacking energy: -127.906
Base-Backbone interact. energy: -0.671
local terms energy: -164.476816
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -26.123
tors. eta vs tors. theta energy: -39.166
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -415.786457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.786457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.654949 (E_RNA)
where:
Base-Base interactions energy: -270.617
where: short stacking energy: -117.879
Base-Backbone interact. energy: -0.100
local terms energy: -151.937256
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -37.009
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -34.528
Dist. restrs. and SS energy: 6.868 (S_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: 153
Temperature: 1.200000
Total energy: -414.399449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.399449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.252261 (E_RNA)
where:
Base-Base interactions energy: -275.722
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.907
local terms energy: -143.623964
where:
bonds (distance) C4'-P energy: -26.725
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -347.245866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.245866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.608334 (E_RNA)
where:
Base-Base interactions energy: -226.237
where: short stacking energy: -113.636
Base-Backbone interact. energy: 1.150
local terms energy: -127.521697
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -26.777
Dist. restrs. and SS energy: 5.362 (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: 3
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -318.389889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.389889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.628176 (E_RNA)
where:
Base-Base interactions energy: -194.686
where: short stacking energy: -89.197
Base-Backbone interact. energy: 0.243
local terms energy: -132.184869
where:
bonds (distance) C4'-P energy: -32.774
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -20.200
Dist. restrs. and SS energy: 8.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -308.475652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.475652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.959503 (E_RNA)
where:
Base-Base interactions energy: -197.450
where: short stacking energy: -99.096
Base-Backbone interact. energy: -1.228
local terms energy: -116.280941
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -13.273
Dist. restrs. and SS energy: 6.484 (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: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -596.765724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.765724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.997659 (E_RNA)
where:
Base-Base interactions energy: -411.105
where: short stacking energy: -188.053
Base-Backbone interact. energy: -0.606
local terms energy: -191.286337
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -33.277
flat angles C4'-P-C4' energy: -38.003
flat angles P-C4'-P energy: -31.237
tors. eta vs tors. theta energy: -56.924
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -568.038717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.038717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.423776 (E_RNA)
where:
Base-Base interactions energy: -390.270
where: short stacking energy: -184.685
Base-Backbone interact. energy: -0.008
local terms energy: -184.145522
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -33.979
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -58.712
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -510.769671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.769671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.950819 (E_RNA)
where:
Base-Base interactions energy: -352.327
where: short stacking energy: -155.199
Base-Backbone interact. energy: -1.090
local terms energy: -164.533346
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -39.883
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -45.352
Dist. restrs. and SS energy: 7.181 (S_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: 154
Temperature: 1.050000
Total energy: -506.243002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.243002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.158553 (E_RNA)
where:
Base-Base interactions energy: -341.244
where: short stacking energy: -151.700
Base-Backbone interact. energy: -1.123
local terms energy: -170.790859
where:
bonds (distance) C4'-P energy: -30.691
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -420.233115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.233115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.164886 (E_RNA)
where:
Base-Base interactions energy: -271.638
where: short stacking energy: -126.068
Base-Backbone interact. energy: 0.185
local terms energy: -154.712059
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -38.838
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -417.459375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.076086 (E_RNA)
where:
Base-Base interactions energy: -266.249
where: short stacking energy: -126.172
Base-Backbone interact. energy: -0.049
local terms energy: -157.898997
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -36.221
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -41.058
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -412.061037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.061037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.316991 (E_RNA)
where:
Base-Base interactions energy: -252.954
where: short stacking energy: -128.696
Base-Backbone interact. energy: -0.268
local terms energy: -166.095347
where:
bonds (distance) C4'-P energy: -33.352
bonds (distance) P-C4' energy: -37.485
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -329.906615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.129408 (E_RNA)
where:
Base-Base interactions energy: -211.418
where: short stacking energy: -89.565
Base-Backbone interact. energy: 0.077
local terms energy: -123.788809
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -38.168
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -23.171
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -341.573859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.573859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.170918 (E_RNA)
where:
Base-Base interactions energy: -221.324
where: short stacking energy: -104.280
Base-Backbone interact. energy: 0.067
local terms energy: -128.413375
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -27.358
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -21.541
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -286.587667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.587667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.190776 (E_RNA)
where:
Base-Base interactions energy: -163.949
where: short stacking energy: -77.729
Base-Backbone interact. energy: 0.539
local terms energy: -130.780485
where:
bonds (distance) C4'-P energy: -34.582
bonds (distance) P-C4' energy: -24.867
flat angles C4'-P-C4' energy: -35.984
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -13.546
Dist. restrs. and SS energy: 7.603 (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: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -584.036636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.036636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.307501 (E_RNA)
where:
Base-Base interactions energy: -408.533
where: short stacking energy: -182.016
Base-Backbone interact. energy: -0.469
local terms energy: -181.305853
where:
bonds (distance) C4'-P energy: -32.062
bonds (distance) P-C4' energy: -34.260
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -59.772
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: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -566.469106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.219900 (E_RNA)
where:
Base-Base interactions energy: -387.988
where: short stacking energy: -179.051
Base-Backbone interact. energy: 0.187
local terms energy: -185.419173
where:
bonds (distance) C4'-P energy: -35.567
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -29.070
tors. eta vs tors. theta energy: -56.916
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -507.324652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.805493 (E_RNA)
where:
Base-Base interactions energy: -352.425
where: short stacking energy: -149.414
Base-Backbone interact. energy: -1.448
local terms energy: -160.931820
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 7.481 (S_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: 155
Temperature: 1.050000
Total energy: -489.876472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.876472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.299353 (E_RNA)
where:
Base-Base interactions energy: -346.527
where: short stacking energy: -145.076
Base-Backbone interact. energy: -0.399
local terms energy: -149.373357
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -44.709
Dist. restrs. and SS energy: 6.423 (S_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: 155
Temperature: 1.100000
Total energy: -408.504657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.504657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.828914 (E_RNA)
where:
Base-Base interactions energy: -270.576
where: short stacking energy: -121.380
Base-Backbone interact. energy: -1.593
local terms energy: -143.659391
where:
bonds (distance) C4'-P energy: -27.702
bonds (distance) P-C4' energy: -36.128
flat angles C4'-P-C4' energy: -35.581
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -32.366
Dist. restrs. and SS energy: 7.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -422.404721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.404721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.309919 (E_RNA)
where:
Base-Base interactions energy: -298.313
where: short stacking energy: -127.728
Base-Backbone interact. energy: -1.425
local terms energy: -129.571672
where:
bonds (distance) C4'-P energy: -33.453
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -29.326
Dist. restrs. and SS energy: 6.905 (S_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: 155
Temperature: 1.200000
Total energy: -407.483060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.202728 (E_RNA)
where:
Base-Base interactions energy: -264.824
where: short stacking energy: -126.525
Base-Backbone interact. energy: -0.243
local terms energy: -152.145034
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -35.360
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -36.420
Dist. restrs. and SS energy: 7.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -329.014602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.014602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.010802 (E_RNA)
where:
Base-Base interactions energy: -208.167
where: short stacking energy: -97.276
Base-Backbone interact. energy: -0.572
local terms energy: -126.271917
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -15.167
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -335.985913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.985913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.530256 (E_RNA)
where:
Base-Base interactions energy: -224.379
where: short stacking energy: -97.533
Base-Backbone interact. energy: 0.816
local terms energy: -121.324260
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -26.290
Dist. restrs. and SS energy: 7.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -280.552204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.552204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.941876 (E_RNA)
where:
Base-Base interactions energy: -182.852
where: short stacking energy: -96.201
Base-Backbone interact. energy: 0.185
local terms energy: -105.275255
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -23.628
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -13.011
Dist. restrs. and SS energy: 7.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -593.055701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.055701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.397331 (E_RNA)
where:
Base-Base interactions energy: -403.051
where: short stacking energy: -182.325
Base-Backbone interact. energy: -0.581
local terms energy: -196.765450
where:
bonds (distance) C4'-P energy: -36.761
bonds (distance) P-C4' energy: -37.755
flat angles C4'-P-C4' energy: -37.352
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -57.414
Dist. restrs. and SS energy: 7.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -570.438395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.438395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.201118 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -188.544
Base-Backbone interact. energy: 0.680
local terms energy: -184.151687
where:
bonds (distance) C4'-P energy: -34.054
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -29.432
tors. eta vs tors. theta energy: -57.667
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: 3, replica: 2
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -514.982258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.982258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.934267 (E_RNA)
where:
Base-Base interactions energy: -352.104
where: short stacking energy: -148.166
Base-Backbone interact. energy: -0.117
local terms energy: -168.712725
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -25.971
tors. eta vs tors. theta energy: -46.646
Dist. restrs. and SS energy: 5.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -514.246706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.246706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.605306 (E_RNA)
where:
Base-Base interactions energy: -352.349
where: short stacking energy: -148.921
Base-Backbone interact. energy: -0.757
local terms energy: -166.499648
where:
bonds (distance) C4'-P energy: -32.607
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -26.518
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -434.876552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.876552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.782507 (E_RNA)
where:
Base-Base interactions energy: -296.037
where: short stacking energy: -140.135
Base-Backbone interact. energy: -0.137
local terms energy: -144.608638
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -434.161498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.130735 (E_RNA)
where:
Base-Base interactions energy: -283.435
where: short stacking energy: -117.076
Base-Backbone interact. energy: -0.259
local terms energy: -157.436956
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -37.972
flat angles P-C4'-P energy: -15.171
tors. eta vs tors. theta energy: -36.143
Dist. restrs. and SS energy: 6.969 (S_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: 156
Temperature: 1.200000
Total energy: -395.833464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.833464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.096725 (E_RNA)
where:
Base-Base interactions energy: -260.842
where: short stacking energy: -112.922
Base-Backbone interact. energy: -0.402
local terms energy: -140.852614
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -38.500
flat angles P-C4'-P energy: -16.283
tors. eta vs tors. theta energy: -30.978
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -318.910647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.910647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.854246 (E_RNA)
where:
Base-Base interactions energy: -197.133
where: short stacking energy: -93.028
Base-Backbone interact. energy: -0.173
local terms energy: -128.548364
where:
bonds (distance) C4'-P energy: -34.039
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -25.905
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -24.993
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -328.713086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.713086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.413174 (E_RNA)
where:
Base-Base interactions energy: -195.204
where: short stacking energy: -92.730
Base-Backbone interact. energy: -0.286
local terms energy: -139.789634
where:
bonds (distance) C4'-P energy: -37.310
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -25.782
Dist. restrs. and SS energy: 5.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -256.691902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.691902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.068066 (E_RNA)
where:
Base-Base interactions energy: -164.085
where: short stacking energy: -78.192
Base-Backbone interact. energy: -0.625
local terms energy: -100.358222
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -17.352
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -6.725
Dist. restrs. and SS energy: 8.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -588.770783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.770783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.672707 (E_RNA)
where:
Base-Base interactions energy: -395.532
where: short stacking energy: -179.033
Base-Backbone interact. energy: -0.063
local terms energy: -199.762167
where:
bonds (distance) C4'-P energy: -35.690
bonds (distance) P-C4' energy: -37.051
flat angles C4'-P-C4' energy: -39.540
flat angles P-C4'-P energy: -28.917
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 5.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -563.502156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.264529 (E_RNA)
where:
Base-Base interactions energy: -394.427
where: short stacking energy: -171.338
Base-Backbone interact. energy: -0.714
local terms energy: -176.123365
where:
bonds (distance) C4'-P energy: -34.527
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -37.081
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -55.871
Dist. restrs. and SS energy: 7.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -512.761762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.761762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.555027 (E_RNA)
where:
Base-Base interactions energy: -340.926
where: short stacking energy: -151.252
Base-Backbone interact. energy: -0.794
local terms energy: -176.835433
where:
bonds (distance) C4'-P energy: -29.784
bonds (distance) P-C4' energy: -37.573
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -513.978305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.530638 (E_RNA)
where:
Base-Base interactions energy: -358.631
where: short stacking energy: -155.048
Base-Backbone interact. energy: -0.684
local terms energy: -160.216217
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -426.458296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.294348 (E_RNA)
where:
Base-Base interactions energy: -273.348
where: short stacking energy: -128.586
Base-Backbone interact. energy: -0.288
local terms energy: -159.658326
where:
bonds (distance) C4'-P energy: -31.171
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -37.986
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -433.822578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.236943 (E_RNA)
where:
Base-Base interactions energy: -297.595
where: short stacking energy: -127.012
Base-Backbone interact. energy: -0.257
local terms energy: -143.385156
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -38.273
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -396.363800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.363800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.551289 (E_RNA)
where:
Base-Base interactions energy: -272.481
where: short stacking energy: -121.212
Base-Backbone interact. energy: 1.568
local terms energy: -131.781868
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -373.778006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.778006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.565848 (E_RNA)
where:
Base-Base interactions energy: -242.716
where: short stacking energy: -120.311
Base-Backbone interact. energy: -0.294
local terms energy: -137.555009
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -33.777
Dist. restrs. and SS energy: 6.788 (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: 3
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -319.724771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.724771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.693877 (E_RNA)
where:
Base-Base interactions energy: -209.053
where: short stacking energy: -98.101
Base-Backbone interact. energy: -0.937
local terms energy: -116.704636
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -27.355
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -19.513
Dist. restrs. and SS energy: 6.969 (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: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -276.843600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.843600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.187130 (E_RNA)
where:
Base-Base interactions energy: -168.769
where: short stacking energy: -84.236
Base-Backbone interact. energy: -0.178
local terms energy: -114.240179
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -13.075
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -553.203313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.925343 (E_RNA)
where:
Base-Base interactions energy: -387.537
where: short stacking energy: -157.659
Base-Backbone interact. energy: -0.016
local terms energy: -172.927181
where:
bonds (distance) C4'-P energy: -32.741
bonds (distance) P-C4' energy: -36.579
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -575.113869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.113869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.061063 (E_RNA)
where:
Base-Base interactions energy: -401.573
where: short stacking energy: -175.743
Base-Backbone interact. energy: -0.018
local terms energy: -182.297408
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -37.356
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -57.184
Dist. restrs. and SS energy: 6.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -514.271714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.718138 (E_RNA)
where:
Base-Base interactions energy: -345.594
where: short stacking energy: -148.613
Base-Backbone interact. energy: -0.840
local terms energy: -176.284518
where:
bonds (distance) C4'-P energy: -35.318
bonds (distance) P-C4' energy: -36.168
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 8.446 (S_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: -509.897473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.897473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.857620 (E_RNA)
where:
Base-Base interactions energy: -353.754
where: short stacking energy: -144.467
Base-Backbone interact. energy: -0.766
local terms energy: -161.337812
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -38.948
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -39.897
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -454.523636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.523636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.781682 (E_RNA)
where:
Base-Base interactions energy: -297.226
where: short stacking energy: -128.217
Base-Backbone interact. energy: -0.377
local terms energy: -163.178377
where:
bonds (distance) C4'-P energy: -34.687
bonds (distance) P-C4' energy: -34.038
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -38.140
Dist. restrs. and SS energy: 6.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -429.434203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.434203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.955494 (E_RNA)
where:
Base-Base interactions energy: -288.681
where: short stacking energy: -138.860
Base-Backbone interact. energy: -0.769
local terms energy: -146.505074
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -35.090
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -395.397040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.397040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.892814 (E_RNA)
where:
Base-Base interactions energy: -252.390
where: short stacking energy: -117.156
Base-Backbone interact. energy: -0.178
local terms energy: -149.325411
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -35.966
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -35.092
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -391.326971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.326971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.692266 (E_RNA)
where:
Base-Base interactions energy: -244.617
where: short stacking energy: -108.519
Base-Backbone interact. energy: -0.774
local terms energy: -152.317588
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -37.215
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -301.709041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.709041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.134082 (E_RNA)
where:
Base-Base interactions energy: -187.916
where: short stacking energy: -84.280
Base-Backbone interact. energy: 1.230
local terms energy: -126.953187
where:
bonds (distance) C4'-P energy: -33.738
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -18.944
Dist. restrs. and SS energy: 10.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -263.443877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.443877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.692573 (E_RNA)
where:
Base-Base interactions energy: -151.578
where: short stacking energy: -73.563
Base-Backbone interact. energy: -1.069
local terms energy: -118.045626
where:
bonds (distance) C4'-P energy: -33.716
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -16.343
tors. eta vs tors. theta energy: -15.536
Dist. restrs. and SS energy: 7.249 (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: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -571.971689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.680881 (E_RNA)
where:
Base-Base interactions energy: -398.025
where: short stacking energy: -174.406
Base-Backbone interact. energy: -0.296
local terms energy: -180.359896
where:
bonds (distance) C4'-P energy: -34.667
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -54.627
Dist. restrs. and SS energy: 6.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -559.924052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.924052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.848956 (E_RNA)
where:
Base-Base interactions energy: -388.821
where: short stacking energy: -172.014
Base-Backbone interact. energy: 0.544
local terms energy: -178.572490
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -36.333
flat angles C4'-P-C4' energy: -38.528
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -513.452246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.452246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.761846 (E_RNA)
where:
Base-Base interactions energy: -357.707
where: short stacking energy: -149.691
Base-Backbone interact. energy: 1.949
local terms energy: -164.004223
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -28.651
tors. eta vs tors. theta energy: -43.830
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -483.915772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.883924 (E_RNA)
where:
Base-Base interactions energy: -332.028
where: short stacking energy: -150.254
Base-Backbone interact. energy: -0.428
local terms energy: -158.427849
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -32.553
flat angles C4'-P-C4' energy: -36.164
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -490.640569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.640569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.182569 (E_RNA)
where:
Base-Base interactions energy: -348.387
where: short stacking energy: -140.704
Base-Backbone interact. energy: -0.628
local terms energy: -148.168078
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -43.089
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -432.826306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.826306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.180664 (E_RNA)
where:
Base-Base interactions energy: -279.446
where: short stacking energy: -131.871
Base-Backbone interact. energy: -0.658
local terms energy: -159.076475
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -40.908
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -381.634159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.634159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.491509 (E_RNA)
where:
Base-Base interactions energy: -247.107
where: short stacking energy: -108.280
Base-Backbone interact. energy: 1.972
local terms energy: -143.356933
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -39.036
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -21.551
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -365.798834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.798834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.654923 (E_RNA)
where:
Base-Base interactions energy: -244.390
where: short stacking energy: -113.763
Base-Backbone interact. energy: -0.256
local terms energy: -128.009171
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -25.922
Dist. restrs. and SS energy: 6.856 (S_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: 159
Temperature: 1.300000
Total energy: -314.296438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.296438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.288052 (E_RNA)
where:
Base-Base interactions energy: -185.172
where: short stacking energy: -85.902
Base-Backbone interact. energy: 0.175
local terms energy: -136.290307
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -35.609
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -20.405
Dist. restrs. and SS energy: 6.992 (S_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: 159
Temperature: 1.350000
Total energy: -274.756303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.756303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.462680 (E_RNA)
where:
Base-Base interactions energy: -162.530
where: short stacking energy: -88.690
Base-Backbone interact. energy: -0.263
local terms energy: -118.669594
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -13.599
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -578.095606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.095606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.062570 (E_RNA)
where:
Base-Base interactions energy: -391.768
where: short stacking energy: -176.912
Base-Backbone interact. energy: -0.022
local terms energy: -192.273166
where:
bonds (distance) C4'-P energy: -34.745
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -30.168
tors. eta vs tors. theta energy: -53.147
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -567.017870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.017870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.407402 (E_RNA)
where:
Base-Base interactions energy: -381.126
where: short stacking energy: -171.541
Base-Backbone interact. energy: -0.006
local terms energy: -192.275825
where:
bonds (distance) C4'-P energy: -32.061
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -38.711
flat angles P-C4'-P energy: -29.270
tors. eta vs tors. theta energy: -57.080
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -509.353227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.353227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.641286 (E_RNA)
where:
Base-Base interactions energy: -351.060
where: short stacking energy: -146.011
Base-Backbone interact. energy: -0.428
local terms energy: -165.153468
where:
bonds (distance) C4'-P energy: -34.557
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -41.717
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 7.288 (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: 160
Temperature: 1.050000
Total energy: -504.281647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.877106 (E_RNA)
where:
Base-Base interactions energy: -342.518
where: short stacking energy: -146.813
Base-Backbone interact. energy: -0.202
local terms energy: -168.157445
where:
bonds (distance) C4'-P energy: -33.701
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -26.325
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -489.558320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.542892 (E_RNA)
where:
Base-Base interactions energy: -340.302
where: short stacking energy: -149.213
Base-Backbone interact. energy: -0.705
local terms energy: -154.535823
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -420.951557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.951557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.871942 (E_RNA)
where:
Base-Base interactions energy: -275.528
where: short stacking energy: -126.261
Base-Backbone interact. energy: 0.446
local terms energy: -151.789331
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -33.298
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -396.171752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.171752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.003503 (E_RNA)
where:
Base-Base interactions energy: -256.803
where: short stacking energy: -122.085
Base-Backbone interact. energy: -0.377
local terms energy: -145.823400
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -35.837
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -30.693
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -375.941310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.316102 (E_RNA)
where:
Base-Base interactions energy: -233.711
where: short stacking energy: -112.282
Base-Backbone interact. energy: -0.994
local terms energy: -148.611268
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -37.869
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -27.530
Dist. restrs. and SS energy: 7.375 (S_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: 160
Temperature: 1.300000
Total energy: -275.759027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.759027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.312665 (E_RNA)
where:
Base-Base interactions energy: -170.030
where: short stacking energy: -89.391
Base-Backbone interact. energy: 0.520
local terms energy: -112.802058
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -18.558
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -16.084
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -290.070995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.070995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.809674 (E_RNA)
where:
Base-Base interactions energy: -183.329
where: short stacking energy: -87.603
Base-Backbone interact. energy: -0.490
local terms energy: -111.990936
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 5.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -583.272370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.272370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.889363 (E_RNA)
where:
Base-Base interactions energy: -394.819
where: short stacking energy: -177.261
Base-Backbone interact. energy: -0.088
local terms energy: -194.982558
where:
bonds (distance) C4'-P energy: -36.524
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -38.571
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -58.215
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -575.477798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.477798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.073660 (E_RNA)
where:
Base-Base interactions energy: -395.359
where: short stacking energy: -176.626
Base-Backbone interact. energy: -0.026
local terms energy: -186.688992
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -31.465
tors. eta vs tors. theta energy: -57.421
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -498.008914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.008914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.507931 (E_RNA)
where:
Base-Base interactions energy: -332.518
where: short stacking energy: -151.856
Base-Backbone interact. energy: -1.889
local terms energy: -170.099997
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -40.897
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -43.742
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -505.396098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.985990 (E_RNA)
where:
Base-Base interactions energy: -356.998
where: short stacking energy: -165.360
Base-Backbone interact. energy: -2.149
local terms energy: -153.839452
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -48.681
Dist. restrs. and SS energy: 7.590 (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: 9
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -463.228011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.694309 (E_RNA)
where:
Base-Base interactions energy: -310.052
where: short stacking energy: -131.113
Base-Backbone interact. energy: 1.210
local terms energy: -160.852180
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -35.179
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -44.504
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -459.532032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.532032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.035195 (E_RNA)
where:
Base-Base interactions energy: -299.709
where: short stacking energy: -141.514
Base-Backbone interact. energy: -0.480
local terms energy: -165.846331
where:
bonds (distance) C4'-P energy: -32.263
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -355.210978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.210978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.901075 (E_RNA)
where:
Base-Base interactions energy: -224.283
where: short stacking energy: -106.167
Base-Backbone interact. energy: -0.243
local terms energy: -138.374980
where:
bonds (distance) C4'-P energy: -29.525
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -28.661
Dist. restrs. and SS energy: 7.690 (S_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: -375.494231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.494231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.092095 (E_RNA)
where:
Base-Base interactions energy: -236.346
where: short stacking energy: -107.846
Base-Backbone interact. energy: -1.133
local terms energy: -144.612900
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -26.465
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -304.537305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.537305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.367481 (E_RNA)
where:
Base-Base interactions energy: -182.054
where: short stacking energy: -91.679
Base-Backbone interact. energy: 1.324
local terms energy: -129.637997
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -17.801
Dist. restrs. and SS energy: 5.830 (S_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: 161
Temperature: 1.350000
Total energy: -285.393667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.280212 (E_RNA)
where:
Base-Base interactions energy: -167.623
where: short stacking energy: -90.642
Base-Backbone interact. energy: 0.677
local terms energy: -123.334337
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -18.641
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -565.263595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.248864 (E_RNA)
where:
Base-Base interactions energy: -388.779
where: short stacking energy: -167.578
Base-Backbone interact. energy: -0.098
local terms energy: -183.371907
where:
bonds (distance) C4'-P energy: -35.030
bonds (distance) P-C4' energy: -37.602
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -29.431
tors. eta vs tors. theta energy: -50.221
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -571.282748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.870005 (E_RNA)
where:
Base-Base interactions energy: -393.365
where: short stacking energy: -163.928
Base-Backbone interact. energy: -0.017
local terms energy: -184.487083
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -38.714
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -51.551
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -507.116216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.706855 (E_RNA)
where:
Base-Base interactions energy: -342.741
where: short stacking energy: -152.309
Base-Backbone interact. energy: -0.309
local terms energy: -170.656694
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -35.659
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 6.591 (S_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: 162
Temperature: 1.050000
Total energy: -478.968956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.968956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.867570 (E_RNA)
where:
Base-Base interactions energy: -321.596
where: short stacking energy: -137.627
Base-Backbone interact. energy: -0.268
local terms energy: -164.002974
where:
bonds (distance) C4'-P energy: -34.410
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -46.094
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -464.124626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.317968 (E_RNA)
where:
Base-Base interactions energy: -302.503
where: short stacking energy: -142.470
Base-Backbone interact. energy: -0.024
local terms energy: -167.790522
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -45.746
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -440.874349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.874349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.952921 (E_RNA)
where:
Base-Base interactions energy: -304.128
where: short stacking energy: -125.112
Base-Backbone interact. energy: 1.273
local terms energy: -145.098109
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -34.980
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -33.884
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -360.920441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.920441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.062887 (E_RNA)
where:
Base-Base interactions energy: -230.380
where: short stacking energy: -111.060
Base-Backbone interact. energy: -0.846
local terms energy: -137.837265
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -20.546
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -30.807
Dist. restrs. and SS energy: 8.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -347.972354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.972354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.544862 (E_RNA)
where:
Base-Base interactions energy: -213.520
where: short stacking energy: -93.905
Base-Backbone interact. energy: 0.024
local terms energy: -141.048804
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -24.825
flat angles P-C4'-P energy: -29.197
tors. eta vs tors. theta energy: -25.488
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -303.892140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.892140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.784935 (E_RNA)
where:
Base-Base interactions energy: -181.673
where: short stacking energy: -83.813
Base-Backbone interact. energy: -0.348
local terms energy: -128.764705
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -24.953
flat angles P-C4'-P energy: -27.158
tors. eta vs tors. theta energy: -14.618
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -284.159090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.381155 (E_RNA)
where:
Base-Base interactions energy: -172.340
where: short stacking energy: -74.187
Base-Backbone interact. energy: -0.570
local terms energy: -117.471098
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -14.006
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -585.097411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.245638 (E_RNA)
where:
Base-Base interactions energy: -394.262
where: short stacking energy: -179.884
Base-Backbone interact. energy: -0.329
local terms energy: -197.654567
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -39.262
flat angles C4'-P-C4' energy: -41.081
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 7.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -576.483530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.483530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.940116 (E_RNA)
where:
Base-Base interactions energy: -401.182
where: short stacking energy: -180.054
Base-Backbone interact. energy: -0.120
local terms energy: -181.638415
where:
bonds (distance) C4'-P energy: -34.047
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -39.261
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 6.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -498.427752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.885891 (E_RNA)
where:
Base-Base interactions energy: -333.847
where: short stacking energy: -145.424
Base-Backbone interact. energy: -0.823
local terms energy: -171.215781
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -35.223
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -43.551
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -495.882234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.634175 (E_RNA)
where:
Base-Base interactions energy: -338.586
where: short stacking energy: -141.907
Base-Backbone interact. energy: -0.645
local terms energy: -164.402728
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -37.252
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 7.752 (S_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: 163
Temperature: 1.100000
Total energy: -467.773936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.067419 (E_RNA)
where:
Base-Base interactions energy: -312.631
where: short stacking energy: -137.780
Base-Backbone interact. energy: 1.088
local terms energy: -162.523493
where:
bonds (distance) C4'-P energy: -31.464
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -41.372
Dist. restrs. and SS energy: 6.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -438.615052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.615052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.853256 (E_RNA)
where:
Base-Base interactions energy: -301.199
where: short stacking energy: -120.937
Base-Backbone interact. energy: 1.560
local terms energy: -145.214635
where:
bonds (distance) C4'-P energy: -33.717
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -30.559
Dist. restrs. and SS energy: 6.238 (S_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: 163
Temperature: 1.200000
Total energy: -379.306255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.306255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.763545 (E_RNA)
where:
Base-Base interactions energy: -252.190
where: short stacking energy: -105.945
Base-Backbone interact. energy: -1.726
local terms energy: -131.847533
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -22.029
Dist. restrs. and SS energy: 6.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -314.229931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.229931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.395319 (E_RNA)
where:
Base-Base interactions energy: -181.575
where: short stacking energy: -82.667
Base-Backbone interact. energy: 0.868
local terms energy: -138.688378
where:
bonds (distance) C4'-P energy: -31.991
bonds (distance) P-C4' energy: -32.295
flat angles C4'-P-C4' energy: -27.030
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -26.491
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -320.774883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.541429 (E_RNA)
where:
Base-Base interactions energy: -199.930
where: short stacking energy: -95.306
Base-Backbone interact. energy: -0.394
local terms energy: -126.217354
where:
bonds (distance) C4'-P energy: -31.599
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -21.164
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -292.145597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.145597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.062700 (E_RNA)
where:
Base-Base interactions energy: -194.236
where: short stacking energy: -91.843
Base-Backbone interact. energy: -0.411
local terms energy: -103.415210
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -16.470
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -574.200978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.200978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.163098 (E_RNA)
where:
Base-Base interactions energy: -389.700
where: short stacking energy: -182.218
Base-Backbone interact. energy: -0.046
local terms energy: -191.417733
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -40.365
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -57.976
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -555.828906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.828906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.015700 (E_RNA)
where:
Base-Base interactions energy: -391.065
where: short stacking energy: -174.927
Base-Backbone interact. energy: -0.265
local terms energy: -171.684954
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -19.032
tors. eta vs tors. theta energy: -55.870
Dist. restrs. and SS energy: 7.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -495.997102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.866851 (E_RNA)
where:
Base-Base interactions energy: -336.546
where: short stacking energy: -139.964
Base-Backbone interact. energy: -0.301
local terms energy: -165.019272
where:
bonds (distance) C4'-P energy: -32.279
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -38.184
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -501.852213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.852213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.170215 (E_RNA)
where:
Base-Base interactions energy: -344.727
where: short stacking energy: -155.438
Base-Backbone interact. energy: -0.385
local terms energy: -162.058216
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -35.809
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -469.890147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.091209 (E_RNA)
where:
Base-Base interactions energy: -315.374
where: short stacking energy: -143.780
Base-Backbone interact. energy: -0.901
local terms energy: -160.816360
where:
bonds (distance) C4'-P energy: -33.051
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -35.333
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -38.084
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -443.460699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.460699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.958800 (E_RNA)
where:
Base-Base interactions energy: -283.921
where: short stacking energy: -129.002
Base-Backbone interact. energy: -1.459
local terms energy: -164.579665
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -35.415
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -37.804
Dist. restrs. and SS energy: 6.498 (S_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: 164
Temperature: 1.200000
Total energy: -378.042050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.362840 (E_RNA)
where:
Base-Base interactions energy: -252.794
where: short stacking energy: -124.019
Base-Backbone interact. energy: 0.288
local terms energy: -130.856142
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -30.021
Dist. restrs. and SS energy: 5.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -300.018295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.018295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.301299 (E_RNA)
where:
Base-Base interactions energy: -207.712
where: short stacking energy: -102.811
Base-Backbone interact. energy: 0.234
local terms energy: -98.822471
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -17.310
flat angles P-C4'-P energy: -26.330
tors. eta vs tors. theta energy: -11.010
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -341.798699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.798699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.664946 (E_RNA)
where:
Base-Base interactions energy: -213.596
where: short stacking energy: -94.743
Base-Backbone interact. energy: -0.147
local terms energy: -135.855871
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -23.018
Dist. restrs. and SS energy: 6.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -308.064561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.064561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.369447 (E_RNA)
where:
Base-Base interactions energy: -194.228
where: short stacking energy: -75.366
Base-Backbone interact. energy: -0.439
local terms energy: -120.702522
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -22.630
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -14.997
Dist. restrs. and SS energy: 7.305 (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: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -586.477517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.477517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.399428 (E_RNA)
where:
Base-Base interactions energy: -403.480
where: short stacking energy: -180.656
Base-Backbone interact. energy: -1.222
local terms energy: -188.697205
where:
bonds (distance) C4'-P energy: -33.216
bonds (distance) P-C4' energy: -35.596
flat angles C4'-P-C4' energy: -38.300
flat angles P-C4'-P energy: -28.352
tors. eta vs tors. theta energy: -53.233
Dist. restrs. and SS energy: 6.922 (S_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: 165
Temperature: 0.950000
Total energy: -560.388780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.660549 (E_RNA)
where:
Base-Base interactions energy: -383.065
where: short stacking energy: -157.600
Base-Backbone interact. energy: -1.017
local terms energy: -183.578485
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -37.251
flat angles C4'-P-C4' energy: -38.736
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -53.480
Dist. restrs. and SS energy: 7.272 (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: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -505.366029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.366029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.597870 (E_RNA)
where:
Base-Base interactions energy: -359.712
where: short stacking energy: -150.911
Base-Backbone interact. energy: 0.055
local terms energy: -155.941192
where:
bonds (distance) C4'-P energy: -31.318
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -39.235
Dist. restrs. and SS energy: 10.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -503.684689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.955903 (E_RNA)
where:
Base-Base interactions energy: -331.405
where: short stacking energy: -148.236
Base-Backbone interact. energy: -0.834
local terms energy: -178.717694
where:
bonds (distance) C4'-P energy: -35.531
bonds (distance) P-C4' energy: -37.184
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -44.857
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -450.640160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.640160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.011404 (E_RNA)
where:
Base-Base interactions energy: -309.387
where: short stacking energy: -132.479
Base-Backbone interact. energy: -0.419
local terms energy: -147.205695
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -36.946
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -397.732231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.732231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.077102 (E_RNA)
where:
Base-Base interactions energy: -259.339
where: short stacking energy: -119.858
Base-Backbone interact. energy: -1.331
local terms energy: -144.407150
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -30.115
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -460.883258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.883258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.019242 (E_RNA)
where:
Base-Base interactions energy: -317.339
where: short stacking energy: -138.315
Base-Backbone interact. energy: -0.949
local terms energy: -149.730490
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -41.047
Dist. restrs. and SS energy: 7.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -284.105759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.105759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.712917 (E_RNA)
where:
Base-Base interactions energy: -172.750
where: short stacking energy: -84.045
Base-Backbone interact. energy: -0.563
local terms energy: -116.399596
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -305.350221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.350221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.712194 (E_RNA)
where:
Base-Base interactions energy: -189.429
where: short stacking energy: -79.412
Base-Backbone interact. energy: -0.730
local terms energy: -121.553303
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -8.571
Dist. restrs. and SS energy: 6.362 (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: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -306.699304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.699304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.122575 (E_RNA)
where:
Base-Base interactions energy: -185.550
where: short stacking energy: -84.759
Base-Backbone interact. energy: -0.436
local terms energy: -128.569763
where:
bonds (distance) C4'-P energy: -33.829
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -15.482
Dist. restrs. and SS energy: 7.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -569.699193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.699193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.743638 (E_RNA)
where:
Base-Base interactions energy: -389.568
where: short stacking energy: -171.749
Base-Backbone interact. energy: -0.353
local terms energy: -186.823231
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -34.895
flat angles C4'-P-C4' energy: -36.583
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -54.535
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -554.748150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.049289 (E_RNA)
where:
Base-Base interactions energy: -380.961
where: short stacking energy: -163.791
Base-Backbone interact. energy: -0.007
local terms energy: -181.081527
where:
bonds (distance) C4'-P energy: -33.369
bonds (distance) P-C4' energy: -33.331
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -50.159
Dist. restrs. and SS energy: 7.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -506.173043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.173043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.102491 (E_RNA)
where:
Base-Base interactions energy: -344.072
where: short stacking energy: -147.681
Base-Backbone interact. energy: 1.758
local terms energy: -171.789112
where:
bonds (distance) C4'-P energy: -32.884
bonds (distance) P-C4' energy: -35.046
flat angles C4'-P-C4' energy: -38.036
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 7.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -478.471484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.471484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.875866 (E_RNA)
where:
Base-Base interactions energy: -320.017
where: short stacking energy: -135.386
Base-Backbone interact. energy: -0.586
local terms energy: -164.272962
where:
bonds (distance) C4'-P energy: -35.844
bonds (distance) P-C4' energy: -36.606
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -33.485
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -435.031060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.416417 (E_RNA)
where:
Base-Base interactions energy: -283.374
where: short stacking energy: -138.870
Base-Backbone interact. energy: -0.261
local terms energy: -157.781281
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -39.748
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -421.108516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.427733 (E_RNA)
where:
Base-Base interactions energy: -271.204
where: short stacking energy: -119.491
Base-Backbone interact. energy: -0.214
local terms energy: -156.010505
where:
bonds (distance) C4'-P energy: -31.597
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -443.297737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.297737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.376293 (E_RNA)
where:
Base-Base interactions energy: -288.388
where: short stacking energy: -134.054
Base-Backbone interact. energy: -0.987
local terms energy: -161.000888
where:
bonds (distance) C4'-P energy: -31.646
bonds (distance) P-C4' energy: -35.753
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -35.344
Dist. restrs. and SS energy: 7.079 (S_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: 166
Temperature: 1.250000
Total energy: -288.943909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.258930 (E_RNA)
where:
Base-Base interactions energy: -166.312
where: short stacking energy: -81.988
Base-Backbone interact. energy: -0.799
local terms energy: -128.147786
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -37.927
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -16.607
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -310.416045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.145184 (E_RNA)
where:
Base-Base interactions energy: -206.705
where: short stacking energy: -94.547
Base-Backbone interact. energy: -0.396
local terms energy: -110.815571
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -24.545
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -290.356258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.356258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.434385 (E_RNA)
where:
Base-Base interactions energy: -181.550
where: short stacking energy: -85.732
Base-Backbone interact. energy: 0.064
local terms energy: -116.947879
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -10.006
Dist. restrs. and SS energy: 8.078 (S_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: 167
Temperature: 0.900000
Total energy: -562.528696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.528696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.289401 (E_RNA)
where:
Base-Base interactions energy: -399.812
where: short stacking energy: -168.947
Base-Backbone interact. energy: -0.565
local terms energy: -168.912510
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -54.538
Dist. restrs. and SS energy: 6.761 (S_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: 167
Temperature: 0.950000
Total energy: -564.323488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.323488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.968282 (E_RNA)
where:
Base-Base interactions energy: -378.250
where: short stacking energy: -169.435
Base-Backbone interact. energy: -0.239
local terms energy: -192.479442
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -36.082
flat angles C4'-P-C4' energy: -39.363
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -57.527
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -509.533835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.218923 (E_RNA)
where:
Base-Base interactions energy: -341.073
where: short stacking energy: -161.498
Base-Backbone interact. energy: -0.136
local terms energy: -175.009500
where:
bonds (distance) C4'-P energy: -38.261
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -49.881
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: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -500.827583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.827583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.083119 (E_RNA)
where:
Base-Base interactions energy: -355.493
where: short stacking energy: -155.828
Base-Backbone interact. energy: -1.011
local terms energy: -150.579309
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -42.431
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -403.732028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.732028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.685732 (E_RNA)
where:
Base-Base interactions energy: -267.352
where: short stacking energy: -125.920
Base-Backbone interact. energy: 2.024
local terms energy: -144.358037
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -34.692
flat angles C4'-P-C4' energy: -25.770
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -32.463
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -438.164871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.164871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.333881 (E_RNA)
where:
Base-Base interactions energy: -286.755
where: short stacking energy: -132.855
Base-Backbone interact. energy: -0.280
local terms energy: -157.299078
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -25.231
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -41.357
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -415.043167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.043167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.982669 (E_RNA)
where:
Base-Base interactions energy: -287.041
where: short stacking energy: -134.961
Base-Backbone interact. energy: 0.593
local terms energy: -134.535011
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -24.472
tors. eta vs tors. theta energy: -32.008
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -315.700296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.700296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.628486 (E_RNA)
where:
Base-Base interactions energy: -209.495
where: short stacking energy: -74.199
Base-Backbone interact. energy: -0.752
local terms energy: -112.687951
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -10.561
Dist. restrs. and SS energy: 5.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -260.519037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.519037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.523935 (E_RNA)
where:
Base-Base interactions energy: -161.703
where: short stacking energy: -87.165
Base-Backbone interact. energy: -0.014
local terms energy: -103.806669
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -17.657
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -311.804546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.804546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.035326 (E_RNA)
where:
Base-Base interactions energy: -197.021
where: short stacking energy: -92.583
Base-Backbone interact. energy: -0.601
local terms energy: -120.451918
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -25.006
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -21.696
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -586.794462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.794462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.783798 (E_RNA)
where:
Base-Base interactions energy: -403.758
where: short stacking energy: -181.740
Base-Backbone interact. energy: -0.257
local terms energy: -189.769043
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -36.621
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -59.955
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -558.488990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.512179 (E_RNA)
where:
Base-Base interactions energy: -384.749
where: short stacking energy: -165.823
Base-Backbone interact. energy: -0.811
local terms energy: -178.951869
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -38.743
flat angles P-C4'-P energy: -30.494
tors. eta vs tors. theta energy: -53.753
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -505.193312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.193312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.028517 (E_RNA)
where:
Base-Base interactions energy: -351.547
where: short stacking energy: -155.757
Base-Backbone interact. energy: -0.997
local terms energy: -160.484532
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 7.835 (S_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: 168
Temperature: 1.050000
Total energy: -494.562509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.695084 (E_RNA)
where:
Base-Base interactions energy: -355.159
where: short stacking energy: -142.994
Base-Backbone interact. energy: -0.160
local terms energy: -146.376395
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -35.881
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -36.208
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -437.174131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.174131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.915384 (E_RNA)
where:
Base-Base interactions energy: -286.101
where: short stacking energy: -131.623
Base-Backbone interact. energy: -0.567
local terms energy: -157.247648
where:
bonds (distance) C4'-P energy: -32.094
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -39.027
Dist. restrs. and SS energy: 6.741 (S_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: 168
Temperature: 1.150000
Total energy: -403.294783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.700714 (E_RNA)
where:
Base-Base interactions energy: -285.503
where: short stacking energy: -122.957
Base-Backbone interact. energy: -0.506
local terms energy: -123.691443
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -22.855
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -29.764
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -420.197321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.197321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.940556 (E_RNA)
where:
Base-Base interactions energy: -285.715
where: short stacking energy: -122.621
Base-Backbone interact. energy: -0.864
local terms energy: -140.362001
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -25.607
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -320.061021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.061021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.723387 (E_RNA)
where:
Base-Base interactions energy: -196.156
where: short stacking energy: -88.854
Base-Backbone interact. energy: 3.888
local terms energy: -133.455291
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 5.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -327.127490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.127490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.628075 (E_RNA)
where:
Base-Base interactions energy: -210.611
where: short stacking energy: -96.210
Base-Backbone interact. energy: -0.565
local terms energy: -125.452606
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -18.821
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 9.501 (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: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -270.403072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.403072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.249124 (E_RNA)
where:
Base-Base interactions energy: -158.492
where: short stacking energy: -73.308
Base-Backbone interact. energy: -0.849
local terms energy: -116.908586
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -8.380
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -579.501996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.501996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.967407 (E_RNA)
where:
Base-Base interactions energy: -398.229
where: short stacking energy: -167.265
Base-Backbone interact. energy: -1.345
local terms energy: -186.392814
where:
bonds (distance) C4'-P energy: -34.351
bonds (distance) P-C4' energy: -36.764
flat angles C4'-P-C4' energy: -38.817
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -57.935
Dist. restrs. and SS energy: 6.465 (S_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: 169
Temperature: 0.950000
Total energy: -565.996136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.996136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.964679 (E_RNA)
where:
Base-Base interactions energy: -386.284
where: short stacking energy: -171.208
Base-Backbone interact. energy: -0.067
local terms energy: -186.613092
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -33.781
flat angles C4'-P-C4' energy: -39.179
flat angles P-C4'-P energy: -29.932
tors. eta vs tors. theta energy: -52.405
Dist. restrs. and SS energy: 6.969 (S_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: 169
Temperature: 1.000000
Total energy: -504.578168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.578168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.552663 (E_RNA)
where:
Base-Base interactions energy: -346.257
where: short stacking energy: -149.206
Base-Backbone interact. energy: -0.706
local terms energy: -164.589764
where:
bonds (distance) C4'-P energy: -31.631
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -517.786604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.773085 (E_RNA)
where:
Base-Base interactions energy: -366.693
where: short stacking energy: -148.636
Base-Backbone interact. energy: -0.459
local terms energy: -156.621169
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -35.418
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -43.160
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -467.142473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.647414 (E_RNA)
where:
Base-Base interactions energy: -304.895
where: short stacking energy: -146.064
Base-Backbone interact. energy: -0.118
local terms energy: -170.267568
where:
bonds (distance) C4'-P energy: -32.961
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -38.075
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -427.668671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.668671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.916653 (E_RNA)
where:
Base-Base interactions energy: -281.191
where: short stacking energy: -129.069
Base-Backbone interact. energy: -0.928
local terms energy: -153.797914
where:
bonds (distance) C4'-P energy: -30.808
bonds (distance) P-C4' energy: -32.016
flat angles C4'-P-C4' energy: -37.308
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -32.338
Dist. restrs. and SS energy: 8.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -429.185941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.185941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.099982 (E_RNA)
where:
Base-Base interactions energy: -292.987
where: short stacking energy: -124.990
Base-Backbone interact. energy: -0.285
local terms energy: -141.828020
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -41.647
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: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -367.201687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.201687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.749518 (E_RNA)
where:
Base-Base interactions energy: -249.842
where: short stacking energy: -105.542
Base-Backbone interact. energy: 2.976
local terms energy: -129.585872
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -24.271
Dist. restrs. and SS energy: 7.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -291.795839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.795839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.389011 (E_RNA)
where:
Base-Base interactions energy: -193.065
where: short stacking energy: -94.334
Base-Backbone interact. energy: -0.158
local terms energy: -106.166682
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -10.639
tors. eta vs tors. theta energy: -16.773
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -305.817387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.817387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.065862 (E_RNA)
where:
Base-Base interactions energy: -198.729
where: short stacking energy: -91.950
Base-Backbone interact. energy: 2.370
local terms energy: -115.706752
where:
bonds (distance) C4'-P energy: -14.298
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -22.678
Dist. restrs. and SS energy: 6.248 (S_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: 170
Temperature: 0.900000
Total energy: -584.364946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.824249 (E_RNA)
where:
Base-Base interactions energy: -402.378
where: short stacking energy: -185.470
Base-Backbone interact. energy: -0.003
local terms energy: -188.442856
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -38.452
flat angles C4'-P-C4' energy: -39.924
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -57.801
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -560.768931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.903693 (E_RNA)
where:
Base-Base interactions energy: -389.894
where: short stacking energy: -158.990
Base-Backbone interact. energy: -0.033
local terms energy: -177.976559
where:
bonds (distance) C4'-P energy: -34.730
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -53.388
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -531.557401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.161222 (E_RNA)
where:
Base-Base interactions energy: -369.866
where: short stacking energy: -172.246
Base-Backbone interact. energy: -0.641
local terms energy: -167.654229
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -53.739
Dist. restrs. and SS energy: 6.604 (S_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: 170
Temperature: 1.050000
Total energy: -497.192974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.132720 (E_RNA)
where:
Base-Base interactions energy: -333.389
where: short stacking energy: -144.853
Base-Backbone interact. energy: 0.450
local terms energy: -173.193952
where:
bonds (distance) C4'-P energy: -33.211
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -39.522
flat angles P-C4'-P energy: -26.966
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 8.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -435.217867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.043778 (E_RNA)
where:
Base-Base interactions energy: -276.211
where: short stacking energy: -135.521
Base-Backbone interact. energy: 2.141
local terms energy: -167.973667
where:
bonds (distance) C4'-P energy: -36.051
bonds (distance) P-C4' energy: -39.952
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -42.121
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -373.279907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.279907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.231869 (E_RNA)
where:
Base-Base interactions energy: -247.201
where: short stacking energy: -107.626
Base-Backbone interact. energy: -0.045
local terms energy: -131.985876
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -20.555
Dist. restrs. and SS energy: 5.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -416.529730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.690801 (E_RNA)
where:
Base-Base interactions energy: -283.907
where: short stacking energy: -135.674
Base-Backbone interact. energy: 1.837
local terms energy: -141.621268
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -39.236
Dist. restrs. and SS energy: 7.161 (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: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -376.712853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.712853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.888241 (E_RNA)
where:
Base-Base interactions energy: -251.102
where: short stacking energy: -122.524
Base-Backbone interact. energy: -0.268
local terms energy: -131.518439
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -33.392
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -31.720
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -297.213827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.213827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.314205 (E_RNA)
where:
Base-Base interactions energy: -189.725
where: short stacking energy: -100.796
Base-Backbone interact. energy: 0.764
local terms energy: -115.353878
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -20.224
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -288.262044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.262044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.080998 (E_RNA)
where:
Base-Base interactions energy: -181.503
where: short stacking energy: -93.321
Base-Backbone interact. energy: 0.497
local terms energy: -113.075318
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -14.501
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -578.327801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.327801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.540279 (E_RNA)
where:
Base-Base interactions energy: -392.632
where: short stacking energy: -172.451
Base-Backbone interact. energy: -0.235
local terms energy: -192.673182
where:
bonds (distance) C4'-P energy: -39.416
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -57.244
Dist. restrs. and SS energy: 7.212 (S_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: 171
Temperature: 0.950000
Total energy: -558.838390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.699481 (E_RNA)
where:
Base-Base interactions energy: -387.925
where: short stacking energy: -182.678
Base-Backbone interact. energy: -0.034
local terms energy: -178.739988
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -29.980
tors. eta vs tors. theta energy: -57.469
Dist. restrs. and SS energy: 7.861 (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: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -534.535710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.507201 (E_RNA)
where:
Base-Base interactions energy: -370.705
where: short stacking energy: -170.188
Base-Backbone interact. energy: -0.715
local terms energy: -169.087200
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -36.718
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -503.797279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.797279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.963689 (E_RNA)
where:
Base-Base interactions energy: -338.593
where: short stacking energy: -155.442
Base-Backbone interact. energy: -0.489
local terms energy: -172.881728
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -29.415
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 8.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -462.000078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.000078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.339429 (E_RNA)
where:
Base-Base interactions energy: -298.519
where: short stacking energy: -142.111
Base-Backbone interact. energy: -0.402
local terms energy: -170.006105
where:
bonds (distance) C4'-P energy: -33.045
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -40.272
Dist. restrs. and SS energy: 6.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -437.213663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.213663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.271509 (E_RNA)
where:
Base-Base interactions energy: -290.836
where: short stacking energy: -136.718
Base-Backbone interact. energy: -0.061
local terms energy: -152.374370
where:
bonds (distance) C4'-P energy: -21.405
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -38.581
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -40.431
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -348.147938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.147938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.246557 (E_RNA)
where:
Base-Base interactions energy: -225.403
where: short stacking energy: -102.045
Base-Backbone interact. energy: 0.223
local terms energy: -131.066073
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -36.547
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -20.958
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -376.531483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.531483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.032793 (E_RNA)
where:
Base-Base interactions energy: -253.935
where: short stacking energy: -110.025
Base-Backbone interact. energy: 0.494
local terms energy: -130.866483
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -25.219
Dist. restrs. and SS energy: 7.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -314.207549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.207549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.648329 (E_RNA)
where:
Base-Base interactions energy: -198.921
where: short stacking energy: -96.006
Base-Backbone interact. energy: -0.279
local terms energy: -121.448212
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -19.008
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -295.103830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.103830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.973341 (E_RNA)
where:
Base-Base interactions energy: -197.074
where: short stacking energy: -92.182
Base-Backbone interact. energy: 0.108
local terms energy: -106.007390
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -7.520
tors. eta vs tors. theta energy: -20.058
Dist. restrs. and SS energy: 7.870 (S_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: 172
Temperature: 0.900000
Total energy: -570.495613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.495613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.961693 (E_RNA)
where:
Base-Base interactions energy: -388.359
where: short stacking energy: -171.084
Base-Backbone interact. energy: -0.201
local terms energy: -188.401121
where:
bonds (distance) C4'-P energy: -33.252
bonds (distance) P-C4' energy: -38.135
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -56.064
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -563.321187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.321187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.800922 (E_RNA)
where:
Base-Base interactions energy: -402.640
where: short stacking energy: -171.766
Base-Backbone interact. energy: -0.006
local terms energy: -168.154550
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -52.935
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -518.461548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.149176 (E_RNA)
where:
Base-Base interactions energy: -351.396
where: short stacking energy: -155.297
Base-Backbone interact. energy: -0.116
local terms energy: -176.637534
where:
bonds (distance) C4'-P energy: -33.295
bonds (distance) P-C4' energy: -34.978
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 9.688 (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: 2
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -510.038505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.898320 (E_RNA)
where:
Base-Base interactions energy: -351.932
where: short stacking energy: -142.926
Base-Backbone interact. energy: -0.592
local terms energy: -163.374450
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -45.436
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: 5, replica: 8
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -453.747443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.747443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.651194 (E_RNA)
where:
Base-Base interactions energy: -294.871
where: short stacking energy: -137.494
Base-Backbone interact. energy: -0.980
local terms energy: -164.843326
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -35.666
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 6.904 (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: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -423.683109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.683109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.258422 (E_RNA)
where:
Base-Base interactions energy: -284.049
where: short stacking energy: -133.886
Base-Backbone interact. energy: -0.539
local terms energy: -145.669544
where:
bonds (distance) C4'-P energy: -31.542
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -36.413
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -376.455552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.403864 (E_RNA)
where:
Base-Base interactions energy: -244.773
where: short stacking energy: -109.255
Base-Backbone interact. energy: -0.411
local terms energy: -138.220031
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -36.521
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -13.577
tors. eta vs tors. theta energy: -32.104
Dist. restrs. and SS energy: 6.948 (S_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: 172
Temperature: 1.250000
Total energy: -340.816765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.816765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.101208 (E_RNA)
where:
Base-Base interactions energy: -233.272
where: short stacking energy: -90.498
Base-Backbone interact. energy: -0.395
local terms energy: -114.433775
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -17.130
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -306.387855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.387855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.501008 (E_RNA)
where:
Base-Base interactions energy: -186.040
where: short stacking energy: -93.199
Base-Backbone interact. energy: -0.163
local terms energy: -126.297801
where:
bonds (distance) C4'-P energy: -35.202
bonds (distance) P-C4' energy: -34.988
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -12.403
Dist. restrs. and SS energy: 6.113 (S_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: 172
Temperature: 1.350000
Total energy: -291.616637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.616637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.833277 (E_RNA)
where:
Base-Base interactions energy: -187.177
where: short stacking energy: -100.519
Base-Backbone interact. energy: -0.713
local terms energy: -110.942740
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -18.765
Dist. restrs. and SS energy: 7.217 (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: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -585.907391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.907391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.270489 (E_RNA)
where:
Base-Base interactions energy: -405.396
where: short stacking energy: -180.919
Base-Backbone interact. energy: -0.211
local terms energy: -187.663115
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -37.380
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -56.347
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -574.109589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.919220 (E_RNA)
where:
Base-Base interactions energy: -380.849
where: short stacking energy: -168.843
Base-Backbone interact. energy: -1.014
local terms energy: -198.250115
where:
bonds (distance) C4'-P energy: -36.684
bonds (distance) P-C4' energy: -34.684
flat angles C4'-P-C4' energy: -35.624
flat angles P-C4'-P energy: -32.230
tors. eta vs tors. theta energy: -59.028
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -523.906069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.111663 (E_RNA)
where:
Base-Base interactions energy: -349.973
where: short stacking energy: -154.961
Base-Backbone interact. energy: -0.256
local terms energy: -180.882433
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -50.074
Dist. restrs. and SS energy: 7.206 (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: 8
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -491.972526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.972526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.959825 (E_RNA)
where:
Base-Base interactions energy: -319.810
where: short stacking energy: -157.369
Base-Backbone interact. energy: -0.225
local terms energy: -179.924957
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -36.548
flat angles P-C4'-P energy: -29.201
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -492.428158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.428158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.404495 (E_RNA)
where:
Base-Base interactions energy: -343.537
where: short stacking energy: -137.313
Base-Backbone interact. energy: -0.370
local terms energy: -154.497467
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -49.101
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: 6, replica: 7
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -392.895286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.895286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.146655 (E_RNA)
where:
Base-Base interactions energy: -246.879
where: short stacking energy: -120.387
Base-Backbone interact. energy: -0.405
local terms energy: -152.862843
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -35.217
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -33.282
Dist. restrs. and SS energy: 7.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -411.020778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.020778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.099971 (E_RNA)
where:
Base-Base interactions energy: -261.801
where: short stacking energy: -126.637
Base-Backbone interact. energy: -0.866
local terms energy: -155.432607
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -35.257
Dist. restrs. and SS energy: 7.079 (S_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: 173
Temperature: 1.250000
Total energy: -336.009980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.009980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.292703 (E_RNA)
where:
Base-Base interactions energy: -222.954
where: short stacking energy: -103.663
Base-Backbone interact. energy: -0.278
local terms energy: -123.886526
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -24.556
Dist. restrs. and SS energy: 10.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -303.459905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.459905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.573799 (E_RNA)
where:
Base-Base interactions energy: -184.595
where: short stacking energy: -93.085
Base-Backbone interact. energy: 4.553
local terms energy: -130.531210
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -19.988
Dist. restrs. and SS energy: 7.114 (S_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: 173
Temperature: 1.350000
Total energy: -298.732671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.732671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.977751 (E_RNA)
where:
Base-Base interactions energy: -189.112
where: short stacking energy: -88.631
Base-Backbone interact. energy: -0.655
local terms energy: -115.535363
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -33.150
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -18.958
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -586.310854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.310854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.464852 (E_RNA)
where:
Base-Base interactions energy: -404.347
where: short stacking energy: -175.841
Base-Backbone interact. energy: -0.020
local terms energy: -189.097337
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -34.073
flat angles C4'-P-C4' energy: -37.576
flat angles P-C4'-P energy: -29.192
tors. eta vs tors. theta energy: -57.019
Dist. restrs. and SS energy: 7.154 (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: 5
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -578.817828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.817828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.679173 (E_RNA)
where:
Base-Base interactions energy: -390.426
where: short stacking energy: -170.507
Base-Backbone interact. energy: -0.091
local terms energy: -194.162429
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -36.014
flat angles C4'-P-C4' energy: -37.676
flat angles P-C4'-P energy: -29.901
tors. eta vs tors. theta energy: -57.897
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -526.013961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.898242 (E_RNA)
where:
Base-Base interactions energy: -358.981
where: short stacking energy: -160.507
Base-Backbone interact. energy: -0.794
local terms energy: -174.122885
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -27.058
tors. eta vs tors. theta energy: -53.019
Dist. restrs. and SS energy: 7.884 (S_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: 174
Temperature: 1.050000
Total energy: -479.615899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.615899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.457116 (E_RNA)
where:
Base-Base interactions energy: -322.058
where: short stacking energy: -143.290
Base-Backbone interact. energy: -0.242
local terms energy: -164.320821
where:
bonds (distance) C4'-P energy: -32.989
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 6.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -485.096202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.096202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.454614 (E_RNA)
where:
Base-Base interactions energy: -341.143
where: short stacking energy: -142.883
Base-Backbone interact. energy: 0.104
local terms energy: -150.415595
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -39.143
Dist. restrs. and SS energy: 6.358 (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: 7
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -407.101833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.578788 (E_RNA)
where:
Base-Base interactions energy: -245.269
where: short stacking energy: -104.620
Base-Backbone interact. energy: -0.122
local terms energy: -168.187583
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -37.272
flat angles C4'-P-C4' energy: -38.255
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -36.629
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -398.738524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.038113 (E_RNA)
where:
Base-Base interactions energy: -251.020
where: short stacking energy: -111.153
Base-Backbone interact. energy: -0.056
local terms energy: -154.961483
where:
bonds (distance) C4'-P energy: -34.767
bonds (distance) P-C4' energy: -35.465
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -29.792
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -325.525911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.874650 (E_RNA)
where:
Base-Base interactions energy: -197.498
where: short stacking energy: -102.654
Base-Backbone interact. energy: -0.727
local terms energy: -133.832705
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -25.828
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -285.849323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.891032 (E_RNA)
where:
Base-Base interactions energy: -178.827
where: short stacking energy: -85.717
Base-Backbone interact. energy: -2.091
local terms energy: -109.972850
where:
bonds (distance) C4'-P energy: -31.845
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -14.047
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -274.485402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.485402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.540717 (E_RNA)
where:
Base-Base interactions energy: -155.459
where: short stacking energy: -71.709
Base-Backbone interact. energy: 3.010
local terms energy: -130.091983
where:
bonds (distance) C4'-P energy: -37.890
bonds (distance) P-C4' energy: -32.892
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -13.976
Dist. restrs. and SS energy: 8.055 (S_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: 175
Temperature: 0.900000
Total energy: -586.518300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.919170 (E_RNA)
where:
Base-Base interactions energy: -400.196
where: short stacking energy: -179.525
Base-Backbone interact. energy: -0.010
local terms energy: -192.712889
where:
bonds (distance) C4'-P energy: -30.926
bonds (distance) P-C4' energy: -42.229
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -60.921
Dist. restrs. and SS energy: 6.401 (S_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: 175
Temperature: 0.950000
Total energy: -562.647299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.311693 (E_RNA)
where:
Base-Base interactions energy: -386.175
where: short stacking energy: -177.317
Base-Backbone interact. energy: -0.421
local terms energy: -182.715772
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -35.418
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -58.579
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -515.012665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.012665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.010663 (E_RNA)
where:
Base-Base interactions energy: -346.153
where: short stacking energy: -159.844
Base-Backbone interact. energy: -0.466
local terms energy: -174.391241
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -36.648
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -49.757
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -514.884285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.884285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.083744 (E_RNA)
where:
Base-Base interactions energy: -359.362
where: short stacking energy: -151.690
Base-Backbone interact. energy: -0.815
local terms energy: -161.907311
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -49.154
Dist. restrs. and SS energy: 7.199 (S_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: 175
Temperature: 1.100000
Total energy: -492.972902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.972902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.640884 (E_RNA)
where:
Base-Base interactions energy: -333.678
where: short stacking energy: -152.990
Base-Backbone interact. energy: -0.286
local terms energy: -166.676839
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -36.251
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -51.130
Dist. restrs. and SS energy: 7.668 (S_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: 175
Temperature: 1.150000
Total energy: -450.911976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.568738 (E_RNA)
where:
Base-Base interactions energy: -300.271
where: short stacking energy: -141.615
Base-Backbone interact. energy: -0.054
local terms energy: -158.244102
where:
bonds (distance) C4'-P energy: -21.733
bonds (distance) P-C4' energy: -38.012
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 7.657 (S_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: -382.082913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.082913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.682562 (E_RNA)
where:
Base-Base interactions energy: -244.460
where: short stacking energy: -106.605
Base-Backbone interact. energy: -1.550
local terms energy: -143.672512
where:
bonds (distance) C4'-P energy: -35.468
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -27.239
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -371.826037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.826037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.361212 (E_RNA)
where:
Base-Base interactions energy: -249.790
where: short stacking energy: -106.758
Base-Backbone interact. energy: -0.842
local terms energy: -128.729568
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -31.615
Dist. restrs. and SS energy: 7.535 (S_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: 175
Temperature: 1.300000
Total energy: -298.471877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.509175 (E_RNA)
where:
Base-Base interactions energy: -176.054
where: short stacking energy: -81.661
Base-Backbone interact. energy: -0.517
local terms energy: -128.937925
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -20.277
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -285.646942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.871288 (E_RNA)
where:
Base-Base interactions energy: -166.164
where: short stacking energy: -77.582
Base-Backbone interact. energy: -0.917
local terms energy: -125.790352
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -14.904
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -573.260382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.260382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.236535 (E_RNA)
where:
Base-Base interactions energy: -394.006
where: short stacking energy: -175.398
Base-Backbone interact. energy: 0.816
local terms energy: -187.046271
where:
bonds (distance) C4'-P energy: -34.575
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -37.293
flat angles P-C4'-P energy: -30.498
tors. eta vs tors. theta energy: -53.473
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -555.078774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.782406 (E_RNA)
where:
Base-Base interactions energy: -382.883
where: short stacking energy: -165.604
Base-Backbone interact. energy: -0.230
local terms energy: -178.668707
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -52.033
Dist. restrs. and SS energy: 6.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -521.839937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.839937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.072645 (E_RNA)
where:
Base-Base interactions energy: -362.325
where: short stacking energy: -156.834
Base-Backbone interact. energy: 1.146
local terms energy: -167.893634
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -38.165
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -44.794
Dist. restrs. and SS energy: 7.233 (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: 176
Temperature: 1.050000
Total energy: -501.543431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.123394 (E_RNA)
where:
Base-Base interactions energy: -340.920
where: short stacking energy: -146.532
Base-Backbone interact. energy: -0.371
local terms energy: -167.832496
where:
bonds (distance) C4'-P energy: -32.471
bonds (distance) P-C4' energy: -35.114
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -44.513
Dist. restrs. and SS energy: 7.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -486.928923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.928923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.031561 (E_RNA)
where:
Base-Base interactions energy: -329.905
where: short stacking energy: -136.312
Base-Backbone interact. energy: 0.418
local terms energy: -164.544336
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -39.935
Dist. restrs. and SS energy: 7.103 (S_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: 176
Temperature: 1.150000
Total energy: -463.651881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.564022 (E_RNA)
where:
Base-Base interactions energy: -320.452
where: short stacking energy: -140.236
Base-Backbone interact. energy: -0.166
local terms energy: -149.946436
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -39.245
Dist. restrs. and SS energy: 6.912 (S_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: 176
Temperature: 1.200000
Total energy: -381.862849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.862849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.304716 (E_RNA)
where:
Base-Base interactions energy: -257.777
where: short stacking energy: -114.079
Base-Backbone interact. energy: -0.421
local terms energy: -130.106907
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -26.637
Dist. restrs. and SS energy: 6.442 (S_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: 176
Temperature: 1.250000
Total energy: -321.928737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.928737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.895651 (E_RNA)
where:
Base-Base interactions energy: -210.604
where: short stacking energy: -85.751
Base-Backbone interact. energy: -0.389
local terms energy: -116.902028
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -21.897
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -21.705
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -303.614316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.614316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.706942 (E_RNA)
where:
Base-Base interactions energy: -195.261
where: short stacking energy: -74.855
Base-Backbone interact. energy: -0.390
local terms energy: -116.056093
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -26.396
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -12.981
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -276.684486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.780600 (E_RNA)
where:
Base-Base interactions energy: -182.918
where: short stacking energy: -66.556
Base-Backbone interact. energy: 0.587
local terms energy: -100.449357
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -26.726
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -568.199892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.199892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.167421 (E_RNA)
where:
Base-Base interactions energy: -388.556
where: short stacking energy: -178.025
Base-Backbone interact. energy: 0.436
local terms energy: -187.047783
where:
bonds (distance) C4'-P energy: -38.616
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -55.563
Dist. restrs. and SS energy: 6.968 (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: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -531.411091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.248106 (E_RNA)
where:
Base-Base interactions energy: -378.379
where: short stacking energy: -157.272
Base-Backbone interact. energy: 0.489
local terms energy: -161.358332
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -32.516
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 7.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -539.878001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.984683 (E_RNA)
where:
Base-Base interactions energy: -373.824
where: short stacking energy: -167.657
Base-Backbone interact. energy: -0.227
local terms energy: -171.933756
where:
bonds (distance) C4'-P energy: -37.231
bonds (distance) P-C4' energy: -35.619
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -50.374
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: 4, replica: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -490.729644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.726648 (E_RNA)
where:
Base-Base interactions energy: -326.753
where: short stacking energy: -141.053
Base-Backbone interact. energy: -0.176
local terms energy: -170.797582
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -39.387
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 6.997 (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: 8
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -475.622028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.747973 (E_RNA)
where:
Base-Base interactions energy: -317.927
where: short stacking energy: -139.848
Base-Backbone interact. energy: -0.179
local terms energy: -164.641606
where:
bonds (distance) C4'-P energy: -35.828
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -41.919
Dist. restrs. and SS energy: 7.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -489.725767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.725767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.919655 (E_RNA)
where:
Base-Base interactions energy: -345.350
where: short stacking energy: -155.573
Base-Backbone interact. energy: -0.172
local terms energy: -151.397277
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -44.075
Dist. restrs. and SS energy: 7.194 (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: 7
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -386.138383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.691022 (E_RNA)
where:
Base-Base interactions energy: -247.552
where: short stacking energy: -115.648
Base-Backbone interact. energy: -1.677
local terms energy: -143.461622
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -32.134
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -331.385459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.385459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.994331 (E_RNA)
where:
Base-Base interactions energy: -219.922
where: short stacking energy: -98.880
Base-Backbone interact. energy: -0.056
local terms energy: -118.016394
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -19.009
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -302.736474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.736474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.781331 (E_RNA)
where:
Base-Base interactions energy: -187.465
where: short stacking energy: -86.515
Base-Backbone interact. energy: -1.248
local terms energy: -122.549393
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -13.736
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -258.587722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.587722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.076691 (E_RNA)
where:
Base-Base interactions energy: -156.700
where: short stacking energy: -84.134
Base-Backbone interact. energy: 0.869
local terms energy: -109.578553
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -13.543
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -574.843585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.843585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.094396 (E_RNA)
where:
Base-Base interactions energy: -382.779
where: short stacking energy: -170.658
Base-Backbone interact. energy: -0.017
local terms energy: -198.298056
where:
bonds (distance) C4'-P energy: -36.755
bonds (distance) P-C4' energy: -38.285
flat angles C4'-P-C4' energy: -39.105
flat angles P-C4'-P energy: -28.685
tors. eta vs tors. theta energy: -55.468
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -546.362127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.242621 (E_RNA)
where:
Base-Base interactions energy: -368.203
where: short stacking energy: -154.309
Base-Backbone interact. energy: -0.570
local terms energy: -183.469910
where:
bonds (distance) C4'-P energy: -38.444
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -29.600
tors. eta vs tors. theta energy: -48.571
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -541.971641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.685426 (E_RNA)
where:
Base-Base interactions energy: -379.787
where: short stacking energy: -170.056
Base-Backbone interact. energy: 0.460
local terms energy: -169.358516
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -33.457
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -488.063550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.063550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.363216 (E_RNA)
where:
Base-Base interactions energy: -329.988
where: short stacking energy: -150.299
Base-Backbone interact. energy: 0.971
local terms energy: -167.346025
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -39.350
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -43.101
Dist. restrs. and SS energy: 8.300 (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: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -481.678034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.678034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.248505 (E_RNA)
where:
Base-Base interactions energy: -324.584
where: short stacking energy: -143.813
Base-Backbone interact. energy: -0.267
local terms energy: -163.397054
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -503.094472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.094472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.418424 (E_RNA)
where:
Base-Base interactions energy: -363.495
where: short stacking energy: -158.133
Base-Backbone interact. energy: -0.196
local terms energy: -145.727822
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -19.732
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -28.662
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -408.997173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.997173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.714647 (E_RNA)
where:
Base-Base interactions energy: -271.264
where: short stacking energy: -132.328
Base-Backbone interact. energy: -0.102
local terms energy: -144.348754
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -38.457
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -367.873704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.873704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.580867 (E_RNA)
where:
Base-Base interactions energy: -254.210
where: short stacking energy: -98.992
Base-Backbone interact. energy: -1.477
local terms energy: -118.893592
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -27.507
Dist. restrs. and SS energy: 6.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -273.232913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.018545 (E_RNA)
where:
Base-Base interactions energy: -155.861
where: short stacking energy: -74.928
Base-Backbone interact. energy: -1.638
local terms energy: -120.519708
where:
bonds (distance) C4'-P energy: -29.117
bonds (distance) P-C4' energy: -41.576
flat angles C4'-P-C4' energy: -26.996
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -10.592
Dist. restrs. and SS energy: 4.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -294.679448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.045425 (E_RNA)
where:
Base-Base interactions energy: -183.681
where: short stacking energy: -90.249
Base-Backbone interact. energy: -0.446
local terms energy: -117.571968
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -35.927
flat angles P-C4'-P energy: -14.081
tors. eta vs tors. theta energy: -20.564
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -574.334899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.334899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.757514 (E_RNA)
where:
Base-Base interactions energy: -406.653
where: short stacking energy: -177.186
Base-Backbone interact. energy: -0.006
local terms energy: -174.099384
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -57.113
Dist. restrs. and SS energy: 6.423 (S_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: 179
Temperature: 0.950000
Total energy: -552.835256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.835256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.777262 (E_RNA)
where:
Base-Base interactions energy: -385.275
where: short stacking energy: -160.095
Base-Backbone interact. energy: -0.611
local terms energy: -172.891794
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -38.345
flat angles C4'-P-C4' energy: -38.938
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 5.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -521.565320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.565320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.760020 (E_RNA)
where:
Base-Base interactions energy: -357.659
where: short stacking energy: -153.564
Base-Backbone interact. energy: -0.626
local terms energy: -169.474447
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -34.995
flat angles C4'-P-C4' energy: -37.399
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -50.711
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -485.161890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.170560 (E_RNA)
where:
Base-Base interactions energy: -339.060
where: short stacking energy: -141.171
Base-Backbone interact. energy: 0.583
local terms energy: -154.693971
where:
bonds (distance) C4'-P energy: -31.403
bonds (distance) P-C4' energy: -31.207
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 8.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -492.946666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.946666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.613024 (E_RNA)
where:
Base-Base interactions energy: -343.675
where: short stacking energy: -144.486
Base-Backbone interact. energy: 0.320
local terms energy: -158.687565
where:
bonds (distance) C4'-P energy: -28.539
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -37.544
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -423.973683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.973683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.597317 (E_RNA)
where:
Base-Base interactions energy: -279.764
where: short stacking energy: -129.961
Base-Backbone interact. energy: -0.833
local terms energy: -149.999688
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -41.130
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -421.481683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.481683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.546188 (E_RNA)
where:
Base-Base interactions energy: -277.816
where: short stacking energy: -124.315
Base-Backbone interact. energy: 1.027
local terms energy: -152.756867
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -35.255
Dist. restrs. and SS energy: 8.065 (S_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: 179
Temperature: 1.250000
Total energy: -367.439996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.439996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.022904 (E_RNA)
where:
Base-Base interactions energy: -251.164
where: short stacking energy: -90.560
Base-Backbone interact. energy: 3.882
local terms energy: -125.741070
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -18.514
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -276.242841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.242841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.112623 (E_RNA)
where:
Base-Base interactions energy: -164.525
where: short stacking energy: -86.810
Base-Backbone interact. energy: -0.245
local terms energy: -119.342158
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -16.859
Dist. restrs. and SS energy: 7.870 (S_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: 179
Temperature: 1.350000
Total energy: -246.516452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.516452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.971529 (E_RNA)
where:
Base-Base interactions energy: -155.057
where: short stacking energy: -71.592
Base-Backbone interact. energy: -0.362
local terms energy: -97.552551
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -23.966
flat angles C4'-P-C4' energy: -22.178
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -8.540
Dist. restrs. and SS energy: 6.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -577.945521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.945521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.565658 (E_RNA)
where:
Base-Base interactions energy: -404.453
where: short stacking energy: -181.341
Base-Backbone interact. energy: -0.006
local terms energy: -180.106237
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -35.181
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -55.995
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -559.805099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.805099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.825937 (E_RNA)
where:
Base-Base interactions energy: -389.251
where: short stacking energy: -168.140
Base-Backbone interact. energy: -0.113
local terms energy: -177.461599
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -34.994
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -30.142
tors. eta vs tors. theta energy: -51.622
Dist. restrs. and SS energy: 7.021 (S_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: -515.718490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.364986 (E_RNA)
where:
Base-Base interactions energy: -360.557
where: short stacking energy: -148.419
Base-Backbone interact. energy: -0.173
local terms energy: -160.635604
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -42.490
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -481.277138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.277138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.441723 (E_RNA)
where:
Base-Base interactions energy: -329.673
where: short stacking energy: -132.230
Base-Backbone interact. energy: -0.487
local terms energy: -159.280856
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -43.181
Dist. restrs. and SS energy: 8.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -502.077573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.077573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.760032 (E_RNA)
where:
Base-Base interactions energy: -350.526
where: short stacking energy: -145.903
Base-Backbone interact. energy: 0.096
local terms energy: -158.329976
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -32.004
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 6.682 (S_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: 180
Temperature: 1.150000
Total energy: -443.080214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.080214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.806540 (E_RNA)
where:
Base-Base interactions energy: -295.325
where: short stacking energy: -131.438
Base-Backbone interact. energy: 0.084
local terms energy: -154.566241
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -38.929
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -434.227455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.227455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.398062 (E_RNA)
where:
Base-Base interactions energy: -293.305
where: short stacking energy: -141.469
Base-Backbone interact. energy: -0.291
local terms energy: -147.802535
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -42.284
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -359.548442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.548442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.262265 (E_RNA)
where:
Base-Base interactions energy: -229.698
where: short stacking energy: -113.478
Base-Backbone interact. energy: -0.309
local terms energy: -135.255101
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -37.487
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -20.803
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -245.840090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.026299 (E_RNA)
where:
Base-Base interactions energy: -138.715
where: short stacking energy: -58.489
Base-Backbone interact. energy: 0.696
local terms energy: -117.007295
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -1.656
Dist. restrs. and SS energy: 9.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -307.404056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.404056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.235749 (E_RNA)
where:
Base-Base interactions energy: -198.400
where: short stacking energy: -85.764
Base-Backbone interact. energy: -0.997
local terms energy: -114.838294
where:
bonds (distance) C4'-P energy: -12.113
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -23.835
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -576.405836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.405836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.675344 (E_RNA)
where:
Base-Base interactions energy: -385.899
where: short stacking energy: -172.389
Base-Backbone interact. energy: -0.510
local terms energy: -196.266705
where:
bonds (distance) C4'-P energy: -36.803
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -36.030
flat angles P-C4'-P energy: -30.356
tors. eta vs tors. theta energy: -59.129
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -562.149697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.149697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.199994 (E_RNA)
where:
Base-Base interactions energy: -387.411
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.004
local terms energy: -181.784804
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -36.706
flat angles P-C4'-P energy: -28.584
tors. eta vs tors. theta energy: -54.186
Dist. restrs. and SS energy: 7.050 (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: 181
Temperature: 1.000000
Total energy: -534.447766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.447766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.130180 (E_RNA)
where:
Base-Base interactions energy: -369.822
where: short stacking energy: -149.094
Base-Backbone interact. energy: -0.762
local terms energy: -170.545343
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -33.878
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 6.682 (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: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -534.432720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.432720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.292261 (E_RNA)
where:
Base-Base interactions energy: -376.727
where: short stacking energy: -166.770
Base-Backbone interact. energy: 0.485
local terms energy: -164.050035
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -52.498
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: 5, replica: 1
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -470.369069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.369069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.403164 (E_RNA)
where:
Base-Base interactions energy: -328.991
where: short stacking energy: -136.931
Base-Backbone interact. energy: 0.750
local terms energy: -149.162240
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -42.291
Dist. restrs. and SS energy: 7.034 (S_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: 181
Temperature: 1.150000
Total energy: -452.560775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.560775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.057088 (E_RNA)
where:
Base-Base interactions energy: -305.989
where: short stacking energy: -136.970
Base-Backbone interact. energy: 3.837
local terms energy: -157.904741
where:
bonds (distance) C4'-P energy: -35.769
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -44.686
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -421.549028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.549028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.557999 (E_RNA)
where:
Base-Base interactions energy: -288.479
where: short stacking energy: -128.990
Base-Backbone interact. energy: 4.916
local terms energy: -144.994280
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -38.268
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -329.468857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.468857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.366875 (E_RNA)
where:
Base-Base interactions energy: -209.273
where: short stacking energy: -101.043
Base-Backbone interact. energy: -0.991
local terms energy: -126.102340
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -24.452
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -304.810961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.810961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.739724 (E_RNA)
where:
Base-Base interactions energy: -185.594
where: short stacking energy: -83.911
Base-Backbone interact. energy: -0.488
local terms energy: -127.522794
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -24.164
Dist. restrs. and SS energy: 7.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -304.717768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.717768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.175639 (E_RNA)
where:
Base-Base interactions energy: -191.054
where: short stacking energy: -79.894
Base-Backbone interact. energy: -0.713
local terms energy: -120.408793
where:
bonds (distance) C4'-P energy: -29.631
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -13.700
Dist. restrs. and SS energy: 7.458 (S_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: 182
Temperature: 0.900000
Total energy: -574.737087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.737087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.265765 (E_RNA)
where:
Base-Base interactions energy: -395.691
where: short stacking energy: -170.205
Base-Backbone interact. energy: -0.038
local terms energy: -186.537036
where:
bonds (distance) C4'-P energy: -37.714
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -37.800
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -51.740
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: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -569.061871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.061871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.884983 (E_RNA)
where:
Base-Base interactions energy: -391.440
where: short stacking energy: -173.816
Base-Backbone interact. energy: -0.030
local terms energy: -183.415463
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -36.173
flat angles C4'-P-C4' energy: -37.682
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -56.382
Dist. restrs. and SS energy: 5.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -542.295794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.295794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.187132 (E_RNA)
where:
Base-Base interactions energy: -373.778
where: short stacking energy: -161.853
Base-Backbone interact. energy: -0.774
local terms energy: -173.634972
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -38.081
flat angles P-C4'-P energy: -27.506
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -498.424144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.424144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.679856 (E_RNA)
where:
Base-Base interactions energy: -348.817
where: short stacking energy: -148.424
Base-Backbone interact. energy: -0.691
local terms energy: -156.171934
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -464.888158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.806196 (E_RNA)
where:
Base-Base interactions energy: -325.289
where: short stacking energy: -149.066
Base-Backbone interact. energy: -0.307
local terms energy: -148.210536
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -33.776
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -40.484
Dist. restrs. and SS energy: 8.918 (S_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: 182
Temperature: 1.150000
Total energy: -435.081619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.081619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.400925 (E_RNA)
where:
Base-Base interactions energy: -302.529
where: short stacking energy: -129.957
Base-Backbone interact. energy: -0.126
local terms energy: -139.746301
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -33.801
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -410.092589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.347466 (E_RNA)
where:
Base-Base interactions energy: -274.740
where: short stacking energy: -115.241
Base-Backbone interact. energy: -0.082
local terms energy: -141.525104
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -35.924
Dist. restrs. and SS energy: 6.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -347.576683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.576683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.729097 (E_RNA)
where:
Base-Base interactions energy: -219.226
where: short stacking energy: -97.310
Base-Backbone interact. energy: -0.326
local terms energy: -134.177677
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -25.623
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -310.012534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.012534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.524156 (E_RNA)
where:
Base-Base interactions energy: -202.349
where: short stacking energy: -90.348
Base-Backbone interact. energy: -0.597
local terms energy: -113.577888
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -19.431
Dist. restrs. and SS energy: 6.512 (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: 182
Temperature: 1.350000
Total energy: -287.688819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.688819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.184420 (E_RNA)
where:
Base-Base interactions energy: -185.327
where: short stacking energy: -97.194
Base-Backbone interact. energy: 1.598
local terms energy: -110.455409
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -22.930
flat angles P-C4'-P energy: -13.622
tors. eta vs tors. theta energy: -20.195
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -583.464763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.130623 (E_RNA)
where:
Base-Base interactions energy: -395.040
where: short stacking energy: -173.074
Base-Backbone interact. energy: -0.135
local terms energy: -194.955686
where:
bonds (distance) C4'-P energy: -36.542
bonds (distance) P-C4' energy: -37.214
flat angles C4'-P-C4' energy: -38.707
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -55.888
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -563.250197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.845117 (E_RNA)
where:
Base-Base interactions energy: -388.017
where: short stacking energy: -166.681
Base-Backbone interact. energy: -0.107
local terms energy: -181.721143
where:
bonds (distance) C4'-P energy: -36.255
bonds (distance) P-C4' energy: -34.816
flat angles C4'-P-C4' energy: -40.172
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -53.869
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -547.261944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.261944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.097942 (E_RNA)
where:
Base-Base interactions energy: -371.252
where: short stacking energy: -159.479
Base-Backbone interact. energy: -0.224
local terms energy: -182.622479
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -33.251
flat angles C4'-P-C4' energy: -39.877
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -52.992
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -505.377113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.377113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.352409 (E_RNA)
where:
Base-Base interactions energy: -359.217
where: short stacking energy: -147.665
Base-Backbone interact. energy: 1.091
local terms energy: -154.226887
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -32.562
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -41.255
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -478.772332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.652107 (E_RNA)
where:
Base-Base interactions energy: -330.729
where: short stacking energy: -142.942
Base-Backbone interact. energy: -1.767
local terms energy: -154.155704
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -35.724
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -41.439
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -466.268863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.246913 (E_RNA)
where:
Base-Base interactions energy: -319.186
where: short stacking energy: -143.602
Base-Backbone interact. energy: 1.747
local terms energy: -155.808276
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -33.610
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -44.501
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -419.396237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.529604 (E_RNA)
where:
Base-Base interactions energy: -269.077
where: short stacking energy: -114.783
Base-Backbone interact. energy: -0.548
local terms energy: -156.904675
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -34.193
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -34.942
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -321.991195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.991195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.147349 (E_RNA)
where:
Base-Base interactions energy: -195.976
where: short stacking energy: -93.401
Base-Backbone interact. energy: 0.188
local terms energy: -135.359006
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -36.259
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -26.461
Dist. restrs. and SS energy: 9.156 (S_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: 183
Temperature: 1.300000
Total energy: -359.323778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.323778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.714208 (E_RNA)
where:
Base-Base interactions energy: -246.617
where: short stacking energy: -96.919
Base-Backbone interact. energy: -1.473
local terms energy: -116.623634
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -21.044
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -19.672
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -287.753052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.481596 (E_RNA)
where:
Base-Base interactions energy: -166.498
where: short stacking energy: -71.876
Base-Backbone interact. energy: -0.556
local terms energy: -127.427743
where:
bonds (distance) C4'-P energy: -28.486
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -36.687
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -20.645
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -559.359391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.703386 (E_RNA)
where:
Base-Base interactions energy: -374.933
where: short stacking energy: -171.349
Base-Backbone interact. energy: -0.144
local terms energy: -190.625845
where:
bonds (distance) C4'-P energy: -37.359
bonds (distance) P-C4' energy: -35.865
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -54.464
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -574.344907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.344907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.072078 (E_RNA)
where:
Base-Base interactions energy: -392.440
where: short stacking energy: -163.998
Base-Backbone interact. energy: -0.818
local terms energy: -187.814164
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -37.051
flat angles C4'-P-C4' energy: -41.626
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -55.671
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -554.938456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.938456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.403622 (E_RNA)
where:
Base-Base interactions energy: -384.236
where: short stacking energy: -159.699
Base-Backbone interact. energy: -1.151
local terms energy: -176.017017
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -52.619
Dist. restrs. and SS energy: 6.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -516.826259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.826259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.408790 (E_RNA)
where:
Base-Base interactions energy: -355.415
where: short stacking energy: -149.863
Base-Backbone interact. energy: -0.021
local terms energy: -167.972915
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -36.306
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -44.671
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -471.358413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.358413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.711339 (E_RNA)
where:
Base-Base interactions energy: -321.801
where: short stacking energy: -136.551
Base-Backbone interact. energy: -0.450
local terms energy: -156.461062
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -38.405
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -38.874
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: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -437.237926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.237926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.535518 (E_RNA)
where:
Base-Base interactions energy: -300.732
where: short stacking energy: -119.118
Base-Backbone interact. energy: -2.119
local terms energy: -142.684592
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -33.632
Dist. restrs. and SS energy: 8.298 (S_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: -391.986843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.986843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.750732 (E_RNA)
where:
Base-Base interactions energy: -248.555
where: short stacking energy: -118.038
Base-Backbone interact. energy: -1.713
local terms energy: -147.482444
where:
bonds (distance) C4'-P energy: -32.859
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -351.504113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.504113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.274713 (E_RNA)
where:
Base-Base interactions energy: -225.612
where: short stacking energy: -102.130
Base-Backbone interact. energy: 0.204
local terms energy: -132.866399
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -17.782
tors. eta vs tors. theta energy: -27.076
Dist. restrs. and SS energy: 6.771 (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: 10
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -338.364605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.364605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.713962 (E_RNA)
where:
Base-Base interactions energy: -209.821
where: short stacking energy: -105.396
Base-Backbone interact. energy: -0.183
local terms energy: -134.709880
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -25.789
Dist. restrs. and SS energy: 6.349 (S_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: 184
Temperature: 1.350000
Total energy: -271.036285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.907283 (E_RNA)
where:
Base-Base interactions energy: -175.736
where: short stacking energy: -76.592
Base-Backbone interact. energy: -1.270
local terms energy: -100.901518
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -27.050
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -9.803
Dist. restrs. and SS energy: 6.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -555.283592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.890408 (E_RNA)
where:
Base-Base interactions energy: -379.377
where: short stacking energy: -166.708
Base-Backbone interact. energy: -0.625
local terms energy: -181.888876
where:
bonds (distance) C4'-P energy: -28.048
bonds (distance) P-C4' energy: -38.773
flat angles C4'-P-C4' energy: -38.318
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 6.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -575.598778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.106142 (E_RNA)
where:
Base-Base interactions energy: -402.136
where: short stacking energy: -178.148
Base-Backbone interact. energy: -0.600
local terms energy: -179.370472
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -34.870
flat angles C4'-P-C4' energy: -38.248
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -54.174
Dist. restrs. and SS energy: 6.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -553.408660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.306168 (E_RNA)
where:
Base-Base interactions energy: -384.007
where: short stacking energy: -163.210
Base-Backbone interact. energy: 0.190
local terms energy: -176.489170
where:
bonds (distance) C4'-P energy: -34.864
bonds (distance) P-C4' energy: -38.559
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -45.893
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -517.558548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.558548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.092995 (E_RNA)
where:
Base-Base interactions energy: -363.652
where: short stacking energy: -155.438
Base-Backbone interact. energy: -0.432
local terms energy: -160.009868
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -508.196433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.196433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.211660 (E_RNA)
where:
Base-Base interactions energy: -354.142
where: short stacking energy: -154.891
Base-Backbone interact. energy: -0.186
local terms energy: -159.884148
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -48.254
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -417.937206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.937206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.387645 (E_RNA)
where:
Base-Base interactions energy: -296.144
where: short stacking energy: -122.561
Base-Backbone interact. energy: -0.335
local terms energy: -130.908267
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -31.555
Dist. restrs. and SS energy: 9.450 (S_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: 185
Temperature: 1.200000
Total energy: -389.858400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.145056 (E_RNA)
where:
Base-Base interactions energy: -251.471
where: short stacking energy: -113.914
Base-Backbone interact. energy: -1.908
local terms energy: -142.766576
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -34.546
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -387.907348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.155364 (E_RNA)
where:
Base-Base interactions energy: -253.070
where: short stacking energy: -109.066
Base-Backbone interact. energy: -0.251
local terms energy: -141.834751
where:
bonds (distance) C4'-P energy: -34.451
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -23.958
Dist. restrs. and SS energy: 7.248 (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: 6
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -352.629247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.629247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.636217 (E_RNA)
where:
Base-Base interactions energy: -226.517
where: short stacking energy: -98.064
Base-Backbone interact. energy: 0.013
local terms energy: -134.132113
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -24.335
Dist. restrs. and SS energy: 8.007 (S_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: 185
Temperature: 1.350000
Total energy: -258.854747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.854747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.799481 (E_RNA)
where:
Base-Base interactions energy: -151.532
where: short stacking energy: -69.035
Base-Backbone interact. energy: -0.437
local terms energy: -112.830461
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -4.393
Dist. restrs. and SS energy: 5.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -584.058441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.126430 (E_RNA)
where:
Base-Base interactions energy: -400.279
where: short stacking energy: -173.752
Base-Backbone interact. energy: -0.081
local terms energy: -189.765785
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -37.751
flat angles C4'-P-C4' energy: -39.240
flat angles P-C4'-P energy: -28.908
tors. eta vs tors. theta energy: -53.665
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -552.224606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.544710 (E_RNA)
where:
Base-Base interactions energy: -376.825
where: short stacking energy: -172.778
Base-Backbone interact. energy: -1.407
local terms energy: -180.313238
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -39.052
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -55.817
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -515.975528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.975528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.799233 (E_RNA)
where:
Base-Base interactions energy: -369.018
where: short stacking energy: -157.694
Base-Backbone interact. energy: 2.378
local terms energy: -156.160063
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -27.358
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 6.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -507.309383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.309383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.940574 (E_RNA)
where:
Base-Base interactions energy: -364.691
where: short stacking energy: -150.545
Base-Backbone interact. energy: -0.015
local terms energy: -149.234067
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -490.465154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.465154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.633709 (E_RNA)
where:
Base-Base interactions energy: -337.981
where: short stacking energy: -148.849
Base-Backbone interact. energy: -0.113
local terms energy: -158.539586
where:
bonds (distance) C4'-P energy: -36.365
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 6.169 (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: 1
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -405.585500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.585500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.104673 (E_RNA)
where:
Base-Base interactions energy: -291.224
where: short stacking energy: -114.081
Base-Backbone interact. energy: -1.335
local terms energy: -118.545372
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -16.874
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -392.286898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.286898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.102219 (E_RNA)
where:
Base-Base interactions energy: -264.093
where: short stacking energy: -102.849
Base-Backbone interact. energy: -0.392
local terms energy: -135.617608
where:
bonds (distance) C4'-P energy: -34.105
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -16.497
tors. eta vs tors. theta energy: -22.412
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -372.788967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.788967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.892687 (E_RNA)
where:
Base-Base interactions energy: -242.740
where: short stacking energy: -103.051
Base-Backbone interact. energy: -0.541
local terms energy: -138.611394
where:
bonds (distance) C4'-P energy: -31.162
bonds (distance) P-C4' energy: -34.268
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -22.592
Dist. restrs. and SS energy: 9.104 (S_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: 186
Temperature: 1.300000
Total energy: -343.141334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.141334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.331872 (E_RNA)
where:
Base-Base interactions energy: -223.186
where: short stacking energy: -84.859
Base-Backbone interact. energy: -0.407
local terms energy: -125.739172
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -16.225
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -286.921493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.921493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.958743 (E_RNA)
where:
Base-Base interactions energy: -176.333
where: short stacking energy: -92.043
Base-Backbone interact. energy: -1.606
local terms energy: -116.019682
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -21.452
flat angles P-C4'-P energy: -12.727
tors. eta vs tors. theta energy: -18.988
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -569.929080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.929080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.240749 (E_RNA)
where:
Base-Base interactions energy: -384.103
where: short stacking energy: -167.936
Base-Backbone interact. energy: -0.221
local terms energy: -192.916259
where:
bonds (distance) C4'-P energy: -37.008
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -36.871
flat angles P-C4'-P energy: -28.857
tors. eta vs tors. theta energy: -54.934
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -554.365011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.365011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.881309 (E_RNA)
where:
Base-Base interactions energy: -379.607
where: short stacking energy: -170.305
Base-Backbone interact. energy: -0.722
local terms energy: -180.552159
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -31.876
tors. eta vs tors. theta energy: -55.943
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -543.403052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.469995 (E_RNA)
where:
Base-Base interactions energy: -381.336
where: short stacking energy: -167.008
Base-Backbone interact. energy: 1.333
local terms energy: -168.466951
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -52.035
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -490.156864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.156864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.172731 (E_RNA)
where:
Base-Base interactions energy: -332.082
where: short stacking energy: -127.275
Base-Backbone interact. energy: 1.010
local terms energy: -165.101318
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -33.185
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -40.709
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -502.586613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.586613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.819670 (E_RNA)
where:
Base-Base interactions energy: -341.404
where: short stacking energy: -156.076
Base-Backbone interact. energy: -0.359
local terms energy: -168.057147
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -53.950
Dist. restrs. and SS energy: 7.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -403.549026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.072310 (E_RNA)
where:
Base-Base interactions energy: -263.399
where: short stacking energy: -123.256
Base-Backbone interact. energy: -0.640
local terms energy: -146.033031
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -35.712
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -362.104923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.294935 (E_RNA)
where:
Base-Base interactions energy: -256.698
where: short stacking energy: -102.870
Base-Backbone interact. energy: -0.511
local terms energy: -116.086160
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -33.735
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 11.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -376.434124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.083949 (E_RNA)
where:
Base-Base interactions energy: -249.758
where: short stacking energy: -103.594
Base-Backbone interact. energy: -0.785
local terms energy: -132.540647
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -32.478
Dist. restrs. and SS energy: 6.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -333.537992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.537992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.398792 (E_RNA)
where:
Base-Base interactions energy: -219.406
where: short stacking energy: -85.507
Base-Backbone interact. energy: -0.736
local terms energy: -120.256619
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -35.204
flat angles C4'-P-C4' energy: -23.275
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -18.306
Dist. restrs. and SS energy: 6.861 (S_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: 187
Temperature: 1.350000
Total energy: -296.734713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.734713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.387090 (E_RNA)
where:
Base-Base interactions energy: -182.590
where: short stacking energy: -81.889
Base-Backbone interact. energy: -1.240
local terms energy: -118.556736
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -18.815
tors. eta vs tors. theta energy: -11.519
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -569.627208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.544518 (E_RNA)
where:
Base-Base interactions energy: -397.371
where: short stacking energy: -174.879
Base-Backbone interact. energy: -0.098
local terms energy: -179.076383
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -560.647536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.647536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.411348 (E_RNA)
where:
Base-Base interactions energy: -392.876
where: short stacking energy: -172.776
Base-Backbone interact. energy: -0.459
local terms energy: -174.077078
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -56.551
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -545.499212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.283311 (E_RNA)
where:
Base-Base interactions energy: -384.106
where: short stacking energy: -164.712
Base-Backbone interact. energy: 0.700
local terms energy: -169.877587
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -53.910
Dist. restrs. and SS energy: 7.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -496.076652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.076652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.221378 (E_RNA)
where:
Base-Base interactions energy: -344.512
where: short stacking energy: -149.724
Base-Backbone interact. energy: 0.278
local terms energy: -157.987713
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -35.816
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -42.475
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -502.616909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.616909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.348240 (E_RNA)
where:
Base-Base interactions energy: -348.618
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.052
local terms energy: -160.678851
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -36.557
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 6.731 (S_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: 188
Temperature: 1.150000
Total energy: -392.575236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.575236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.980041 (E_RNA)
where:
Base-Base interactions energy: -251.954
where: short stacking energy: -112.380
Base-Backbone interact. energy: -0.176
local terms energy: -146.850313
where:
bonds (distance) C4'-P energy: -34.088
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -36.368
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -32.210
Dist. restrs. and SS energy: 6.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -382.882906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.882906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.599596 (E_RNA)
where:
Base-Base interactions energy: -241.329
where: short stacking energy: -114.070
Base-Backbone interact. energy: 0.449
local terms energy: -148.719892
where:
bonds (distance) C4'-P energy: -31.361
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -29.493
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -350.573011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.573011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.493642 (E_RNA)
where:
Base-Base interactions energy: -222.716
where: short stacking energy: -102.478
Base-Backbone interact. energy: -0.771
local terms energy: -137.006513
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -32.644
Dist. restrs. and SS energy: 9.921 (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: 6
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -301.079682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.079682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.814880 (E_RNA)
where:
Base-Base interactions energy: -192.903
where: short stacking energy: -93.968
Base-Backbone interact. energy: -0.561
local terms energy: -114.423547
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -10.877
tors. eta vs tors. theta energy: -20.929
Dist. restrs. and SS energy: 5.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -250.085002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.085002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.466463 (E_RNA)
where:
Base-Base interactions energy: -131.841
where: short stacking energy: -60.374
Base-Backbone interact. energy: 2.754
local terms energy: -127.379014
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -11.578
Dist. restrs. and SS energy: 6.381 (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: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -566.982816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.982816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.174319 (E_RNA)
where:
Base-Base interactions energy: -391.206
where: short stacking energy: -183.517
Base-Backbone interact. energy: -0.024
local terms energy: -181.943671
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -35.513
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -52.878
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -547.778414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.778414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.399483 (E_RNA)
where:
Base-Base interactions energy: -367.409
where: short stacking energy: -157.565
Base-Backbone interact. energy: -0.088
local terms energy: -185.902337
where:
bonds (distance) C4'-P energy: -36.895
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -38.808
flat angles P-C4'-P energy: -29.251
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -534.820787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.002879 (E_RNA)
where:
Base-Base interactions energy: -367.110
where: short stacking energy: -158.624
Base-Backbone interact. energy: -0.233
local terms energy: -175.660196
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -28.605
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 8.182 (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: 8
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -490.901546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.310310 (E_RNA)
where:
Base-Base interactions energy: -334.744
where: short stacking energy: -135.887
Base-Backbone interact. energy: -0.133
local terms energy: -161.433747
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -39.204
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -486.475165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.475165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.759592 (E_RNA)
where:
Base-Base interactions energy: -349.791
where: short stacking energy: -153.317
Base-Backbone interact. energy: -0.409
local terms energy: -143.560328
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -42.417
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -408.195901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.195901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.350420 (E_RNA)
where:
Base-Base interactions energy: -262.995
where: short stacking energy: -129.030
Base-Backbone interact. energy: -0.339
local terms energy: -151.016032
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -23.624
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -34.717
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -395.013873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.844354 (E_RNA)
where:
Base-Base interactions energy: -273.263
where: short stacking energy: -112.961
Base-Backbone interact. energy: -0.806
local terms energy: -127.774966
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -340.395879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.395879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.628049 (E_RNA)
where:
Base-Base interactions energy: -213.008
where: short stacking energy: -82.915
Base-Backbone interact. energy: -1.438
local terms energy: -136.182425
where:
bonds (distance) C4'-P energy: -34.152
bonds (distance) P-C4' energy: -34.288
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -31.025
Dist. restrs. and SS energy: 10.232 (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: 6
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -317.813247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.813247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.524924 (E_RNA)
where:
Base-Base interactions energy: -196.207
where: short stacking energy: -94.819
Base-Backbone interact. energy: 1.413
local terms energy: -129.730448
where:
bonds (distance) C4'-P energy: -26.427
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 6.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -259.340569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.340569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.749955 (E_RNA)
where:
Base-Base interactions energy: -148.939
where: short stacking energy: -94.125
Base-Backbone interact. energy: 0.622
local terms energy: -115.432985
where:
bonds (distance) C4'-P energy: -33.366
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -7.115
tors. eta vs tors. theta energy: -19.172
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -563.304986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.354144 (E_RNA)
where:
Base-Base interactions energy: -385.388
where: short stacking energy: -168.646
Base-Backbone interact. energy: -0.118
local terms energy: -184.847949
where:
bonds (distance) C4'-P energy: -35.422
bonds (distance) P-C4' energy: -37.263
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -55.257
Dist. restrs. and SS energy: 7.049 (S_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: 190
Temperature: 0.950000
Total energy: -556.221026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.221026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.009374 (E_RNA)
where:
Base-Base interactions energy: -385.516
where: short stacking energy: -169.636
Base-Backbone interact. energy: -0.019
local terms energy: -177.474239
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -38.992
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -53.033
Dist. restrs. and SS energy: 6.788 (S_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: 190
Temperature: 1.000000
Total energy: -527.006999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.006999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.073312 (E_RNA)
where:
Base-Base interactions energy: -357.617
where: short stacking energy: -166.114
Base-Backbone interact. energy: -1.226
local terms energy: -176.230190
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -36.680
flat angles C4'-P-C4' energy: -36.973
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 8.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -493.975353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.975353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.930487 (E_RNA)
where:
Base-Base interactions energy: -351.923
where: short stacking energy: -149.392
Base-Backbone interact. energy: -0.275
local terms energy: -147.732811
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 5.955 (S_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: 190
Temperature: 1.100000
Total energy: -501.038230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.038230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.843870 (E_RNA)
where:
Base-Base interactions energy: -337.179
where: short stacking energy: -144.163
Base-Backbone interact. energy: -0.267
local terms energy: -169.397250
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -35.892
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -30.595
tors. eta vs tors. theta energy: -41.597
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -440.431318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.431318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.955330 (E_RNA)
where:
Base-Base interactions energy: -301.487
where: short stacking energy: -134.217
Base-Backbone interact. energy: 3.648
local terms energy: -150.116787
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -39.979
Dist. restrs. and SS energy: 7.524 (S_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: 190
Temperature: 1.200000
Total energy: -392.931031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.931031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.242567 (E_RNA)
where:
Base-Base interactions energy: -250.225
where: short stacking energy: -105.868
Base-Backbone interact. energy: -0.626
local terms energy: -148.391047
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -26.960
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -319.850931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.850931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.942682 (E_RNA)
where:
Base-Base interactions energy: -214.066
where: short stacking energy: -115.707
Base-Backbone interact. energy: -0.343
local terms energy: -116.533822
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -21.997
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -25.215
Dist. restrs. and SS energy: 11.092 (S_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: 190
Temperature: 1.300000
Total energy: -319.555136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.555136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.952185 (E_RNA)
where:
Base-Base interactions energy: -191.334
where: short stacking energy: -81.673
Base-Backbone interact. energy: -0.794
local terms energy: -133.824102
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -16.447
Dist. restrs. and SS energy: 6.397 (S_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: -221.388717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.880813 (E_RNA)
where:
Base-Base interactions energy: -119.237
where: short stacking energy: -61.776
Base-Backbone interact. energy: -0.350
local terms energy: -108.293700
where:
bonds (distance) C4'-P energy: -31.283
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -23.836
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -5.264
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -565.510601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.000485 (E_RNA)
where:
Base-Base interactions energy: -390.514
where: short stacking energy: -165.932
Base-Backbone interact. energy: -0.162
local terms energy: -182.324504
where:
bonds (distance) C4'-P energy: -33.721
bonds (distance) P-C4' energy: -37.133
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -54.436
Dist. restrs. and SS energy: 7.490 (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: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -564.003869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.003869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.681428 (E_RNA)
where:
Base-Base interactions energy: -383.554
where: short stacking energy: -166.324
Base-Backbone interact. energy: -0.089
local terms energy: -187.038296
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -37.363
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -54.281
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -558.232740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.367090 (E_RNA)
where:
Base-Base interactions energy: -379.122
where: short stacking energy: -172.282
Base-Backbone interact. energy: -0.565
local terms energy: -186.679504
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -30.269
tors. eta vs tors. theta energy: -57.790
Dist. restrs. and SS energy: 8.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -507.672544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.672544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.976743 (E_RNA)
where:
Base-Base interactions energy: -355.877
where: short stacking energy: -157.174
Base-Backbone interact. energy: -0.062
local terms energy: -158.038094
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -499.403167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.351712 (E_RNA)
where:
Base-Base interactions energy: -353.626
where: short stacking energy: -159.561
Base-Backbone interact. energy: -0.582
local terms energy: -152.143761
where:
bonds (distance) C4'-P energy: -17.528
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 6.949 (S_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: 191
Temperature: 1.150000
Total energy: -448.209629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.209629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.056697 (E_RNA)
where:
Base-Base interactions energy: -298.950
where: short stacking energy: -139.624
Base-Backbone interact. energy: -0.145
local terms energy: -156.961596
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -36.737
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 7.847 (S_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: 191
Temperature: 1.200000
Total energy: -404.334598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.844133 (E_RNA)
where:
Base-Base interactions energy: -277.171
where: short stacking energy: -117.450
Base-Backbone interact. energy: -0.818
local terms energy: -133.854883
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -38.954
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -27.678
Dist. restrs. and SS energy: 7.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -336.228329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.228329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.126876 (E_RNA)
where:
Base-Base interactions energy: -208.414
where: short stacking energy: -106.059
Base-Backbone interact. energy: 0.352
local terms energy: -136.064973
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -23.145
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -333.326646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.679961 (E_RNA)
where:
Base-Base interactions energy: -214.253
where: short stacking energy: -91.893
Base-Backbone interact. energy: -1.128
local terms energy: -126.864582
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -31.373
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -26.054
Dist. restrs. and SS energy: 5.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -251.083230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.083230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.381855 (E_RNA)
where:
Base-Base interactions energy: -146.116
where: short stacking energy: -75.917
Base-Backbone interact. energy: -0.699
local terms energy: -110.136685
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -11.627
tors. eta vs tors. theta energy: -15.375
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -566.297976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.297976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.887793 (E_RNA)
where:
Base-Base interactions energy: -401.207
where: short stacking energy: -172.698
Base-Backbone interact. energy: 0.324
local terms energy: -172.003831
where:
bonds (distance) C4'-P energy: -30.145
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -53.382
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -559.220661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.220661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.584476 (E_RNA)
where:
Base-Base interactions energy: -387.923
where: short stacking energy: -165.742
Base-Backbone interact. energy: -0.106
local terms energy: -177.555765
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -35.792
flat angles C4'-P-C4' energy: -38.314
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -51.337
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -559.840227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.840227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.460654 (E_RNA)
where:
Base-Base interactions energy: -384.858
where: short stacking energy: -175.917
Base-Backbone interact. energy: -0.212
local terms energy: -181.390951
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -39.466
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -57.979
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -512.556019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.556019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.430112 (E_RNA)
where:
Base-Base interactions energy: -354.529
where: short stacking energy: -149.036
Base-Backbone interact. energy: -0.260
local terms energy: -164.641401
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -52.440
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -514.784384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.851888 (E_RNA)
where:
Base-Base interactions energy: -361.732
where: short stacking energy: -157.003
Base-Backbone interact. energy: -0.009
local terms energy: -160.110376
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -37.487
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -50.066
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -427.855285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.855285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.663507 (E_RNA)
where:
Base-Base interactions energy: -282.157
where: short stacking energy: -133.070
Base-Backbone interact. energy: 0.117
local terms energy: -152.623505
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -27.878
tors. eta vs tors. theta energy: -40.564
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -443.725966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.725966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.375198 (E_RNA)
where:
Base-Base interactions energy: -300.556
where: short stacking energy: -132.432
Base-Backbone interact. energy: -0.336
local terms energy: -150.482973
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -28.663
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -41.587
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -346.117050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.117050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.217658 (E_RNA)
where:
Base-Base interactions energy: -225.982
where: short stacking energy: -105.233
Base-Backbone interact. energy: -1.201
local terms energy: -125.034560
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -24.525
Dist. restrs. and SS energy: 6.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -334.889695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.958883 (E_RNA)
where:
Base-Base interactions energy: -216.057
where: short stacking energy: -100.884
Base-Backbone interact. energy: 3.672
local terms energy: -128.573706
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -19.056
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -234.198643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.198643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.409093 (E_RNA)
where:
Base-Base interactions energy: -132.323
where: short stacking energy: -70.072
Base-Backbone interact. energy: -0.461
local terms energy: -107.624948
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -14.410
tors. eta vs tors. theta energy: -3.197
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -561.960152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.960152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.654096 (E_RNA)
where:
Base-Base interactions energy: -394.544
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.905
local terms energy: -172.205147
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -37.054
flat angles C4'-P-C4' energy: -37.584
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 5.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -558.632359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.632359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.896005 (E_RNA)
where:
Base-Base interactions energy: -375.102
where: short stacking energy: -182.484
Base-Backbone interact. energy: -0.004
local terms energy: -189.790023
where:
bonds (distance) C4'-P energy: -33.929
bonds (distance) P-C4' energy: -35.660
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -58.045
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -566.635409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.635409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.992392 (E_RNA)
where:
Base-Base interactions energy: -384.504
where: short stacking energy: -166.079
Base-Backbone interact. energy: -0.887
local terms energy: -188.935083
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -39.434
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -29.059
tors. eta vs tors. theta energy: -54.166
Dist. restrs. and SS energy: 7.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -526.668563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.668563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.387160 (E_RNA)
where:
Base-Base interactions energy: -368.089
where: short stacking energy: -150.571
Base-Backbone interact. energy: -0.632
local terms energy: -164.666453
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -47.372
Dist. restrs. and SS energy: 6.719 (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: 8
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -498.995386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.699214 (E_RNA)
where:
Base-Base interactions energy: -341.248
where: short stacking energy: -152.469
Base-Backbone interact. energy: -0.471
local terms energy: -164.980321
where:
bonds (distance) C4'-P energy: -32.737
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -36.217
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 7.704 (S_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: 193
Temperature: 1.150000
Total energy: -386.119993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.119993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.331259 (E_RNA)
where:
Base-Base interactions energy: -244.997
where: short stacking energy: -108.010
Base-Backbone interact. energy: -0.056
local terms energy: -148.277835
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -31.633
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -438.378854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.378854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.035090 (E_RNA)
where:
Base-Base interactions energy: -285.481
where: short stacking energy: -133.313
Base-Backbone interact. energy: -0.410
local terms energy: -159.143799
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -37.243
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -40.079
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -336.422888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.422888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.005818 (E_RNA)
where:
Base-Base interactions energy: -207.827
where: short stacking energy: -106.348
Base-Backbone interact. energy: 0.729
local terms energy: -135.907904
where:
bonds (distance) C4'-P energy: -28.523
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -32.118
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -367.672226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.873612 (E_RNA)
where:
Base-Base interactions energy: -261.345
where: short stacking energy: -99.080
Base-Backbone interact. energy: -1.090
local terms energy: -111.438641
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -21.494
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: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -199.571311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.454732 (E_RNA)
where:
Base-Base interactions energy: -106.417
where: short stacking energy: -53.487
Base-Backbone interact. energy: 1.736
local terms energy: -104.773514
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -36.975
flat angles C4'-P-C4' energy: -20.269
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -1.300
Dist. restrs. and SS energy: 9.883 (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: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -586.583444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.583444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.882493 (E_RNA)
where:
Base-Base interactions energy: -399.922
where: short stacking energy: -186.589
Base-Backbone interact. energy: -1.518
local terms energy: -191.441970
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -38.765
flat angles P-C4'-P energy: -29.253
tors. eta vs tors. theta energy: -57.087
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -547.934203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.934203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.249064 (E_RNA)
where:
Base-Base interactions energy: -374.661
where: short stacking energy: -164.263
Base-Backbone interact. energy: -1.034
local terms energy: -178.553096
where:
bonds (distance) C4'-P energy: -34.600
bonds (distance) P-C4' energy: -32.823
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -53.944
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -554.339355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.339355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.234892 (E_RNA)
where:
Base-Base interactions energy: -383.390
where: short stacking energy: -165.623
Base-Backbone interact. energy: -1.171
local terms energy: -176.673519
where:
bonds (distance) C4'-P energy: -36.569
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -41.596
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -55.756
Dist. restrs. and SS energy: 6.896 (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: 9
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -514.498796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.498796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.443325 (E_RNA)
where:
Base-Base interactions energy: -342.507
where: short stacking energy: -153.875
Base-Backbone interact. energy: 0.623
local terms energy: -179.559790
where:
bonds (distance) C4'-P energy: -38.206
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -26.729
tors. eta vs tors. theta energy: -46.373
Dist. restrs. and SS energy: 6.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -515.678715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.001160 (E_RNA)
where:
Base-Base interactions energy: -353.577
where: short stacking energy: -144.681
Base-Backbone interact. energy: -0.200
local terms energy: -168.224242
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -36.756
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -46.761
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -386.006813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.006813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.666635 (E_RNA)
where:
Base-Base interactions energy: -257.959
where: short stacking energy: -111.560
Base-Backbone interact. energy: -0.715
local terms energy: -132.992478
where:
bonds (distance) C4'-P energy: -30.854
bonds (distance) P-C4' energy: -17.705
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -31.077
Dist. restrs. and SS energy: 5.660 (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: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -466.018910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.822799 (E_RNA)
where:
Base-Base interactions energy: -313.335
where: short stacking energy: -134.799
Base-Backbone interact. energy: -0.014
local terms energy: -159.474176
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -38.254
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -389.507135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.507135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.765666 (E_RNA)
where:
Base-Base interactions energy: -267.051
where: short stacking energy: -117.819
Base-Backbone interact. energy: -1.426
local terms energy: -128.288586
where:
bonds (distance) C4'-P energy: -14.698
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -31.002
Dist. restrs. and SS energy: 7.259 (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: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -352.531183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.531183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.327028 (E_RNA)
where:
Base-Base interactions energy: -229.883
where: short stacking energy: -104.666
Base-Backbone interact. energy: -1.111
local terms energy: -127.333705
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -25.905
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -206.980585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.980585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.409516 (E_RNA)
where:
Base-Base interactions energy: -109.528
where: short stacking energy: -59.816
Base-Backbone interact. energy: -0.430
local terms energy: -110.451163
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -35.163
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -16.301
tors. eta vs tors. theta energy: -3.194
Dist. restrs. and SS energy: 13.429 (S_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: 195
Temperature: 0.900000
Total energy: -575.891266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.891266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.847547 (E_RNA)
where:
Base-Base interactions energy: -396.755
where: short stacking energy: -171.530
Base-Backbone interact. energy: -0.006
local terms energy: -186.086441
where:
bonds (distance) C4'-P energy: -38.614
bonds (distance) P-C4' energy: -36.651
flat angles C4'-P-C4' energy: -36.839
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -57.259
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -561.843297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.843297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.279927 (E_RNA)
where:
Base-Base interactions energy: -389.394
where: short stacking energy: -174.205
Base-Backbone interact. energy: -0.021
local terms energy: -178.865434
where:
bonds (distance) C4'-P energy: -34.474
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -35.314
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -55.599
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -539.424580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.424580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.022081 (E_RNA)
where:
Base-Base interactions energy: -372.765
where: short stacking energy: -162.094
Base-Backbone interact. energy: -0.290
local terms energy: -172.966840
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -32.046
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -54.201
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -524.414076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.414076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.063078 (E_RNA)
where:
Base-Base interactions energy: -362.484
where: short stacking energy: -161.824
Base-Backbone interact. energy: -0.215
local terms energy: -168.364158
where:
bonds (distance) C4'-P energy: -32.734
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -50.609
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -528.138839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.138839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.255895 (E_RNA)
where:
Base-Base interactions energy: -363.624
where: short stacking energy: -154.873
Base-Backbone interact. energy: -0.203
local terms energy: -171.429379
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -31.046
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 7.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -468.497845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.497845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.422555 (E_RNA)
where:
Base-Base interactions energy: -325.678
where: short stacking energy: -144.038
Base-Backbone interact. energy: -0.704
local terms energy: -149.041186
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -36.456
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -38.201
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -359.108211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.108211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.025819 (E_RNA)
where:
Base-Base interactions energy: -233.261
where: short stacking energy: -107.736
Base-Backbone interact. energy: -0.599
local terms energy: -132.165473
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -28.476
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -353.509937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.509937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.540547 (E_RNA)
where:
Base-Base interactions energy: -222.917
where: short stacking energy: -93.482
Base-Backbone interact. energy: -0.362
local terms energy: -138.261548
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -31.134
Dist. restrs. and SS energy: 8.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -347.041158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.041158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.269795 (E_RNA)
where:
Base-Base interactions energy: -216.567
where: short stacking energy: -79.096
Base-Backbone interact. energy: -1.204
local terms energy: -135.499131
where:
bonds (distance) C4'-P energy: -34.069
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -19.269
Dist. restrs. and SS energy: 6.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -246.914643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.914643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.062645 (E_RNA)
where:
Base-Base interactions energy: -158.970
where: short stacking energy: -66.742
Base-Backbone interact. energy: 0.228
local terms energy: -98.320753
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -23.851
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -10.970
Dist. restrs. and SS energy: 10.148 (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: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -589.037491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.308386 (E_RNA)
where:
Base-Base interactions energy: -408.099
where: short stacking energy: -178.711
Base-Backbone interact. energy: -0.002
local terms energy: -188.207090
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -39.699
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -61.422
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -575.060765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.707192 (E_RNA)
where:
Base-Base interactions energy: -397.018
where: short stacking energy: -168.736
Base-Backbone interact. energy: -0.405
local terms energy: -184.284280
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -33.947
flat angles C4'-P-C4' energy: -37.560
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -51.604
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -514.363480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.363480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.522764 (E_RNA)
where:
Base-Base interactions energy: -347.353
where: short stacking energy: -143.649
Base-Backbone interact. energy: 0.754
local terms energy: -174.923733
where:
bonds (distance) C4'-P energy: -30.559
bonds (distance) P-C4' energy: -36.153
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -50.063
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: 4, replica: 8
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -530.842742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.842742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.357485 (E_RNA)
where:
Base-Base interactions energy: -365.391
where: short stacking energy: -162.694
Base-Backbone interact. energy: -0.056
local terms energy: -171.909969
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -36.959
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -529.234138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.234138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.262172 (E_RNA)
where:
Base-Base interactions energy: -366.551
where: short stacking energy: -166.958
Base-Backbone interact. energy: -0.244
local terms energy: -169.466306
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -50.837
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -408.694661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.054435 (E_RNA)
where:
Base-Base interactions energy: -269.504
where: short stacking energy: -119.150
Base-Backbone interact. energy: -0.390
local terms energy: -146.160642
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -35.189
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: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -381.532972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.324571 (E_RNA)
where:
Base-Base interactions energy: -240.151
where: short stacking energy: -103.947
Base-Backbone interact. energy: -0.650
local terms energy: -146.523761
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -31.112
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -380.510833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.656264 (E_RNA)
where:
Base-Base interactions energy: -251.895
where: short stacking energy: -106.273
Base-Backbone interact. energy: -0.729
local terms energy: -136.032616
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -29.253
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -381.868059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.868059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.170051 (E_RNA)
where:
Base-Base interactions energy: -256.423
where: short stacking energy: -103.029
Base-Backbone interact. energy: 0.224
local terms energy: -134.970270
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -27.989
Dist. restrs. and SS energy: 9.302 (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: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -237.687474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.687474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.996553 (E_RNA)
where:
Base-Base interactions energy: -142.420
where: short stacking energy: -66.515
Base-Backbone interact. energy: 0.485
local terms energy: -100.061504
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -9.178
Dist. restrs. and SS energy: 4.309 (S_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: 197
Temperature: 0.900000
Total energy: -595.853463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.625437 (E_RNA)
where:
Base-Base interactions energy: -399.284
where: short stacking energy: -178.842
Base-Backbone interact. energy: -0.143
local terms energy: -202.401557
where:
bonds (distance) C4'-P energy: -35.864
bonds (distance) P-C4' energy: -39.098
flat angles C4'-P-C4' energy: -39.350
flat angles P-C4'-P energy: -30.711
tors. eta vs tors. theta energy: -57.378
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -567.892988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.892988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.072536 (E_RNA)
where:
Base-Base interactions energy: -390.706
where: short stacking energy: -174.098
Base-Backbone interact. energy: -0.138
local terms energy: -183.229447
where:
bonds (distance) C4'-P energy: -35.525
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -53.166
Dist. restrs. and SS energy: 6.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -542.444413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.444413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.093501 (E_RNA)
where:
Base-Base interactions energy: -384.244
where: short stacking energy: -157.198
Base-Backbone interact. energy: -0.327
local terms energy: -165.522802
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -49.971
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -535.326889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.326889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.520779 (E_RNA)
where:
Base-Base interactions energy: -356.045
where: short stacking energy: -161.084
Base-Backbone interact. energy: -0.351
local terms energy: -186.124903
where:
bonds (distance) C4'-P energy: -35.757
bonds (distance) P-C4' energy: -34.293
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -54.015
Dist. restrs. and SS energy: 7.194 (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: 9
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -536.150778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.381614 (E_RNA)
where:
Base-Base interactions energy: -376.824
where: short stacking energy: -156.048
Base-Backbone interact. energy: -0.417
local terms energy: -166.141221
where:
bonds (distance) C4'-P energy: -34.853
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -405.953937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.953937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.168767 (E_RNA)
where:
Base-Base interactions energy: -264.697
where: short stacking energy: -119.071
Base-Backbone interact. energy: -0.004
local terms energy: -147.467674
where:
bonds (distance) C4'-P energy: -31.652
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -30.970
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -396.255304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.255304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.099877 (E_RNA)
where:
Base-Base interactions energy: -267.030
where: short stacking energy: -124.069
Base-Backbone interact. energy: 0.078
local terms energy: -136.147673
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -36.224
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -403.629909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.629909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.046438 (E_RNA)
where:
Base-Base interactions energy: -274.909
where: short stacking energy: -118.406
Base-Backbone interact. energy: -0.937
local terms energy: -134.200773
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -33.366
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -338.604416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.604416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.094079 (E_RNA)
where:
Base-Base interactions energy: -225.343
where: short stacking energy: -105.239
Base-Backbone interact. energy: -1.417
local terms energy: -118.334708
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -16.374
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -247.480371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.022976 (E_RNA)
where:
Base-Base interactions energy: -147.725
where: short stacking energy: -79.829
Base-Backbone interact. energy: -0.429
local terms energy: -105.869483
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -14.223
Dist. restrs. and SS energy: 6.543 (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: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -579.883123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.883123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.339121 (E_RNA)
where:
Base-Base interactions energy: -402.225
where: short stacking energy: -174.496
Base-Backbone interact. energy: -0.236
local terms energy: -184.878429
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -39.315
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -52.748
Dist. restrs. and SS energy: 7.456 (S_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: 198
Temperature: 0.950000
Total energy: -572.386556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.386556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.268971 (E_RNA)
where:
Base-Base interactions energy: -388.542
where: short stacking energy: -186.345
Base-Backbone interact. energy: -0.014
local terms energy: -189.840408
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -57.868
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -542.149369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.149369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.370557 (E_RNA)
where:
Base-Base interactions energy: -373.224
where: short stacking energy: -160.442
Base-Backbone interact. energy: -0.968
local terms energy: -175.179163
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -37.712
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -50.579
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -530.333741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.333741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.085463 (E_RNA)
where:
Base-Base interactions energy: -373.956
where: short stacking energy: -172.471
Base-Backbone interact. energy: -1.009
local terms energy: -163.121171
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -27.405
tors. eta vs tors. theta energy: -52.089
Dist. restrs. and SS energy: 7.752 (S_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: 198
Temperature: 1.100000
Total energy: -507.559050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.559050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.133146 (E_RNA)
where:
Base-Base interactions energy: -345.569
where: short stacking energy: -147.554
Base-Backbone interact. energy: -0.072
local terms energy: -167.492563
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 5.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -371.198236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.760301 (E_RNA)
where:
Base-Base interactions energy: -237.199
where: short stacking energy: -113.835
Base-Backbone interact. energy: 0.383
local terms energy: -140.944539
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -409.878874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.878874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.235423 (E_RNA)
where:
Base-Base interactions energy: -278.133
where: short stacking energy: -125.240
Base-Backbone interact. energy: 1.154
local terms energy: -141.256537
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -31.626
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 8.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -431.802482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.802482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.233558 (E_RNA)
where:
Base-Base interactions energy: -286.932
where: short stacking energy: -116.688
Base-Backbone interact. energy: -0.491
local terms energy: -149.811153
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -28.746
tors. eta vs tors. theta energy: -38.098
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -294.446172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.443678 (E_RNA)
where:
Base-Base interactions energy: -170.402
where: short stacking energy: -82.022
Base-Backbone interact. energy: -0.109
local terms energy: -129.932988
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -20.325
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -303.105079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.362381 (E_RNA)
where:
Base-Base interactions energy: -193.143
where: short stacking energy: -100.730
Base-Backbone interact. energy: -0.148
local terms energy: -116.071653
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -32.471
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -18.091
Dist. restrs. and SS energy: 6.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -577.459647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.459647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.307893 (E_RNA)
where:
Base-Base interactions energy: -400.798
where: short stacking energy: -172.960
Base-Backbone interact. energy: -0.919
local terms energy: -185.373313
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -59.106
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -576.538285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.538285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.507764 (E_RNA)
where:
Base-Base interactions energy: -397.910
where: short stacking energy: -171.691
Base-Backbone interact. energy: -0.725
local terms energy: -186.244305
where:
bonds (distance) C4'-P energy: -38.788
bonds (distance) P-C4' energy: -36.379
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -55.604
Dist. restrs. and SS energy: 6.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -536.893201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.910647 (E_RNA)
where:
Base-Base interactions energy: -373.202
where: short stacking energy: -159.746
Base-Backbone interact. energy: -0.389
local terms energy: -169.319910
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -28.272
tors. eta vs tors. theta energy: -49.234
Dist. restrs. and SS energy: 6.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -556.146083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.146083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.849202 (E_RNA)
where:
Base-Base interactions energy: -378.365
where: short stacking energy: -160.078
Base-Backbone interact. energy: -0.146
local terms energy: -184.338024
where:
bonds (distance) C4'-P energy: -33.676
bonds (distance) P-C4' energy: -37.918
flat angles C4'-P-C4' energy: -38.477
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 6.703 (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: 9
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -544.587286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.215817 (E_RNA)
where:
Base-Base interactions energy: -381.543
where: short stacking energy: -157.717
Base-Backbone interact. energy: -0.397
local terms energy: -170.276149
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -53.630
Dist. restrs. and SS energy: 7.629 (S_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: 199
Temperature: 1.150000
Total energy: -440.043267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.043267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.981352 (E_RNA)
where:
Base-Base interactions energy: -291.691
where: short stacking energy: -132.991
Base-Backbone interact. energy: -0.519
local terms energy: -155.771458
where:
bonds (distance) C4'-P energy: -33.582
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -33.286
Dist. restrs. and SS energy: 7.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -406.691573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.730743 (E_RNA)
where:
Base-Base interactions energy: -277.023
where: short stacking energy: -137.046
Base-Backbone interact. energy: -0.300
local terms energy: -136.407942
where:
bonds (distance) C4'-P energy: -33.434
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -11.775
tors. eta vs tors. theta energy: -35.741
Dist. restrs. and SS energy: 7.039 (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: 1
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -407.633223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.633223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.102789 (E_RNA)
where:
Base-Base interactions energy: -274.211
where: short stacking energy: -114.926
Base-Backbone interact. energy: -0.190
local terms energy: -138.701083
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -34.512
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -328.837781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.837781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.896790 (E_RNA)
where:
Base-Base interactions energy: -210.394
where: short stacking energy: -99.250
Base-Backbone interact. energy: -0.425
local terms energy: -124.077964
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -28.373
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -326.714150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.938730 (E_RNA)
where:
Base-Base interactions energy: -220.738
where: short stacking energy: -95.343
Base-Backbone interact. energy: -0.432
local terms energy: -112.768826
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -18.118
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -24.549
Dist. restrs. and SS energy: 7.225 (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: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -579.594685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.594685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.667312 (E_RNA)
where:
Base-Base interactions energy: -405.878
where: short stacking energy: -179.848
Base-Backbone interact. energy: -0.624
local terms energy: -180.165324
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -36.176
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -56.287
Dist. restrs. and SS energy: 7.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -566.856754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.856754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.379684 (E_RNA)
where:
Base-Base interactions energy: -399.971
where: short stacking energy: -167.115
Base-Backbone interact. energy: -0.021
local terms energy: -173.387916
where:
bonds (distance) C4'-P energy: -32.139
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -26.897
tors. eta vs tors. theta energy: -54.476
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -550.722131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.356503 (E_RNA)
where:
Base-Base interactions energy: -381.946
where: short stacking energy: -161.487
Base-Backbone interact. energy: -0.284
local terms energy: -175.125659
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -55.095
Dist. restrs. and SS energy: 6.634 (S_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: 200
Temperature: 1.050000
Total energy: -537.829524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.829524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.898599 (E_RNA)
where:
Base-Base interactions energy: -368.011
where: short stacking energy: -153.813
Base-Backbone interact. energy: -0.231
local terms energy: -175.656532
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -39.610
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 6.069 (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: 9
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -513.207060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.207060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.722210 (E_RNA)
where:
Base-Base interactions energy: -341.242
where: short stacking energy: -148.087
Base-Backbone interact. energy: 0.039
local terms energy: -178.519386
where:
bonds (distance) C4'-P energy: -34.239
bonds (distance) P-C4' energy: -32.524
flat angles C4'-P-C4' energy: -38.297
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -50.102
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -425.790473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.790473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.927985 (E_RNA)
where:
Base-Base interactions energy: -293.525
where: short stacking energy: -130.880
Base-Backbone interact. energy: -0.380
local terms energy: -140.023837
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -28.830
Dist. restrs. and SS energy: 8.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -417.087572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.087572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.516100 (E_RNA)
where:
Base-Base interactions energy: -277.919
where: short stacking energy: -129.091
Base-Backbone interact. energy: -0.019
local terms energy: -147.139692
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -34.859
flat angles C4'-P-C4' energy: -37.506
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -40.739
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -361.775486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.775486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.982067 (E_RNA)
where:
Base-Base interactions energy: -242.523
where: short stacking energy: -98.769
Base-Backbone interact. energy: -0.448
local terms energy: -125.011883
where:
bonds (distance) C4'-P energy: -30.851
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -14.551
tors. eta vs tors. theta energy: -18.997
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -355.668420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.319868 (E_RNA)
where:
Base-Base interactions energy: -231.757
where: short stacking energy: -88.674
Base-Backbone interact. energy: -0.274
local terms energy: -130.288626
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -30.853
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -28.844
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -292.161225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.161225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.766419 (E_RNA)
where:
Base-Base interactions energy: -181.124
where: short stacking energy: -85.461
Base-Backbone interact. energy: -0.163
local terms energy: -121.478686
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -17.378
Dist. restrs. and SS energy: 10.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -570.831484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.927188 (E_RNA)
where:
Base-Base interactions energy: -394.941
where: short stacking energy: -166.703
Base-Backbone interact. energy: -0.441
local terms energy: -182.545268
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -28.406
tors. eta vs tors. theta energy: -54.609
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -553.082006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.082006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.253943 (E_RNA)
where:
Base-Base interactions energy: -383.412
where: short stacking energy: -155.103
Base-Backbone interact. energy: -0.473
local terms energy: -175.369085
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -37.135
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -53.462
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -556.906400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.906400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.951800 (E_RNA)
where:
Base-Base interactions energy: -387.769
where: short stacking energy: -171.918
Base-Backbone interact. energy: -0.005
local terms energy: -176.178158
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -28.352
tors. eta vs tors. theta energy: -54.324
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -516.712049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.712049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.931453 (E_RNA)
where:
Base-Base interactions energy: -347.613
where: short stacking energy: -155.204
Base-Backbone interact. energy: 0.370
local terms energy: -175.688436
where:
bonds (distance) C4'-P energy: -31.531
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -37.235
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -53.749
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -533.860900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.860900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.070073 (E_RNA)
where:
Base-Base interactions energy: -373.378
where: short stacking energy: -164.419
Base-Backbone interact. energy: 1.151
local terms energy: -168.842774
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -25.577
tors. eta vs tors. theta energy: -53.601
Dist. restrs. and SS energy: 7.209 (S_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: 201
Temperature: 1.150000
Total energy: -415.350787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.350787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.353323 (E_RNA)
where:
Base-Base interactions energy: -277.206
where: short stacking energy: -124.408
Base-Backbone interact. energy: -0.450
local terms energy: -144.698310
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -26.572
tors. eta vs tors. theta energy: -29.264
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -421.072169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.072169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.355892 (E_RNA)
where:
Base-Base interactions energy: -269.745
where: short stacking energy: -124.373
Base-Backbone interact. energy: -0.061
local terms energy: -159.549421
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -38.786
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -36.083
Dist. restrs. and SS energy: 8.284 (S_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: 201
Temperature: 1.250000
Total energy: -352.426914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.426914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.526385 (E_RNA)
where:
Base-Base interactions energy: -221.146
where: short stacking energy: -95.302
Base-Backbone interact. energy: 0.982
local terms energy: -138.362359
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -381.492357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.014661 (E_RNA)
where:
Base-Base interactions energy: -247.328
where: short stacking energy: -111.679
Base-Backbone interact. energy: -0.120
local terms energy: -140.713625
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -36.628
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -28.914
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -296.412040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.476457 (E_RNA)
where:
Base-Base interactions energy: -186.118
where: short stacking energy: -88.703
Base-Backbone interact. energy: -0.473
local terms energy: -116.062886
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -37.498
flat angles C4'-P-C4' energy: -25.360
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -15.568
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -575.100530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.216347 (E_RNA)
where:
Base-Base interactions energy: -403.420
where: short stacking energy: -177.046
Base-Backbone interact. energy: -0.014
local terms energy: -178.783026
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -56.605
Dist. restrs. and SS energy: 7.116 (S_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: 202
Temperature: 0.950000
Total energy: -542.259094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.259094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.857649 (E_RNA)
where:
Base-Base interactions energy: -371.433
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.086
local terms energy: -177.338864
where:
bonds (distance) C4'-P energy: -37.218
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 6.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -550.022876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.584166 (E_RNA)
where:
Base-Base interactions energy: -382.550
where: short stacking energy: -167.813
Base-Backbone interact. energy: 0.548
local terms energy: -174.582611
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -38.129
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -54.161
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -540.617615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.688817 (E_RNA)
where:
Base-Base interactions energy: -377.066
where: short stacking energy: -159.852
Base-Backbone interact. energy: -0.032
local terms energy: -170.591059
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -36.633
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -56.975
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -489.885458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.231723 (E_RNA)
where:
Base-Base interactions energy: -338.585
where: short stacking energy: -153.483
Base-Backbone interact. energy: 1.761
local terms energy: -159.408143
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -24.240
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -52.036
Dist. restrs. and SS energy: 6.346 (S_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: 202
Temperature: 1.150000
Total energy: -409.842077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.842077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.513456 (E_RNA)
where:
Base-Base interactions energy: -273.452
where: short stacking energy: -126.082
Base-Backbone interact. energy: -0.177
local terms energy: -142.884803
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -39.454
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -364.315963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.714395 (E_RNA)
where:
Base-Base interactions energy: -225.079
where: short stacking energy: -107.380
Base-Backbone interact. energy: -0.297
local terms energy: -145.338384
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -34.684
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -33.587
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -383.626998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.741397 (E_RNA)
where:
Base-Base interactions energy: -256.480
where: short stacking energy: -120.225
Base-Backbone interact. energy: 1.639
local terms energy: -135.900328
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -30.992
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -386.537654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.819864 (E_RNA)
where:
Base-Base interactions energy: -251.852
where: short stacking energy: -108.920
Base-Backbone interact. energy: -0.743
local terms energy: -141.224338
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -29.508
tors. eta vs tors. theta energy: -25.969
Dist. restrs. and SS energy: 7.282 (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: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -270.949470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.789799 (E_RNA)
where:
Base-Base interactions energy: -160.686
where: short stacking energy: -67.279
Base-Backbone interact. energy: -0.467
local terms energy: -116.636706
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -10.251
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -567.167399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.167399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.868565 (E_RNA)
where:
Base-Base interactions energy: -386.318
where: short stacking energy: -159.779
Base-Backbone interact. energy: -0.396
local terms energy: -188.154285
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -37.233
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -30.030
tors. eta vs tors. theta energy: -53.721
Dist. restrs. and SS energy: 7.701 (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: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -563.186203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.933519 (E_RNA)
where:
Base-Base interactions energy: -388.044
where: short stacking energy: -173.965
Base-Backbone interact. energy: -0.582
local terms energy: -181.625536
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -36.137
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -53.282
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -533.032676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.032676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.583149 (E_RNA)
where:
Base-Base interactions energy: -361.042
where: short stacking energy: -159.559
Base-Backbone interact. energy: -0.351
local terms energy: -177.190231
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -35.665
flat angles C4'-P-C4' energy: -40.682
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -53.126
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -549.240153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.240153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.876456 (E_RNA)
where:
Base-Base interactions energy: -372.996
where: short stacking energy: -164.024
Base-Backbone interact. energy: 0.516
local terms energy: -184.396359
where:
bonds (distance) C4'-P energy: -37.404
bonds (distance) P-C4' energy: -33.809
flat angles C4'-P-C4' energy: -36.915
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -54.374
Dist. restrs. and SS energy: 7.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -510.399406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.399406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.777398 (E_RNA)
where:
Base-Base interactions energy: -355.006
where: short stacking energy: -156.688
Base-Backbone interact. energy: -1.097
local terms energy: -161.674189
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -53.311
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -419.128725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.128725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.377669 (E_RNA)
where:
Base-Base interactions energy: -278.286
where: short stacking energy: -122.619
Base-Backbone interact. energy: -0.371
local terms energy: -147.721179
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -30.196
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -37.901
Dist. restrs. and SS energy: 7.249 (S_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: 203
Temperature: 1.200000
Total energy: -365.400685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.400685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.669112 (E_RNA)
where:
Base-Base interactions energy: -229.177
where: short stacking energy: -106.416
Base-Backbone interact. energy: 0.554
local terms energy: -143.045769
where:
bonds (distance) C4'-P energy: -31.355
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -29.170
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -389.855101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.218323 (E_RNA)
where:
Base-Base interactions energy: -257.242
where: short stacking energy: -105.871
Base-Backbone interact. energy: -0.227
local terms energy: -138.748447
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -25.410
Dist. restrs. and SS energy: 6.363 (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: 1
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -322.708382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.708382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.212508 (E_RNA)
where:
Base-Base interactions energy: -206.582
where: short stacking energy: -90.224
Base-Backbone interact. energy: -1.645
local terms energy: -119.985451
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -20.556
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -20.157
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -272.197747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.197747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.040744 (E_RNA)
where:
Base-Base interactions energy: -159.133
where: short stacking energy: -80.886
Base-Backbone interact. energy: -0.172
local terms energy: -119.605107
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -21.888
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -19.685
Dist. restrs. and SS energy: 5.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -581.323473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.323473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.658221 (E_RNA)
where:
Base-Base interactions energy: -399.549
where: short stacking energy: -175.414
Base-Backbone interact. energy: -0.011
local terms energy: -189.131170
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -35.962
flat angles C4'-P-C4' energy: -39.894
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -55.393
Dist. restrs. and SS energy: 7.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -570.307475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.895883 (E_RNA)
where:
Base-Base interactions energy: -378.514
where: short stacking energy: -173.791
Base-Backbone interact. energy: -0.103
local terms energy: -197.279835
where:
bonds (distance) C4'-P energy: -34.507
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -41.006
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -58.554
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -565.662701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.662701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.513461 (E_RNA)
where:
Base-Base interactions energy: -394.459
where: short stacking energy: -183.631
Base-Backbone interact. energy: -0.493
local terms energy: -177.561062
where:
bonds (distance) C4'-P energy: -32.989
bonds (distance) P-C4' energy: -25.621
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -57.934
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -532.591831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.591831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.213241 (E_RNA)
where:
Base-Base interactions energy: -369.652
where: short stacking energy: -160.430
Base-Backbone interact. energy: -0.122
local terms energy: -170.439768
where:
bonds (distance) C4'-P energy: -36.708
bonds (distance) P-C4' energy: -31.608
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 7.621 (S_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: 204
Temperature: 1.100000
Total energy: -524.154901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.154901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.880268 (E_RNA)
where:
Base-Base interactions energy: -348.434
where: short stacking energy: -151.567
Base-Backbone interact. energy: -0.084
local terms energy: -182.362772
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -40.850
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -406.296626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.308556 (E_RNA)
where:
Base-Base interactions energy: -269.148
where: short stacking energy: -126.374
Base-Backbone interact. energy: 0.155
local terms energy: -143.315460
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -35.995
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -439.390104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.390104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.560097 (E_RNA)
where:
Base-Base interactions energy: -293.462
where: short stacking energy: -128.341
Base-Backbone interact. energy: -0.477
local terms energy: -151.620968
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -35.914
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -38.924
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -361.927599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.927599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.442103 (E_RNA)
where:
Base-Base interactions energy: -238.941
where: short stacking energy: -104.389
Base-Backbone interact. energy: -0.315
local terms energy: -129.185956
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -22.983
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -28.397
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -337.010609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.010609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.939353 (E_RNA)
where:
Base-Base interactions energy: -219.190
where: short stacking energy: -95.512
Base-Backbone interact. energy: -0.194
local terms energy: -124.555902
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -37.675
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -23.560
Dist. restrs. and SS energy: 6.929 (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: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -257.609026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.609026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.253757 (E_RNA)
where:
Base-Base interactions energy: -155.062
where: short stacking energy: -72.492
Base-Backbone interact. energy: -0.482
local terms energy: -107.709790
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -11.772
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -586.294164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.886066 (E_RNA)
where:
Base-Base interactions energy: -402.507
where: short stacking energy: -181.008
Base-Backbone interact. energy: -1.029
local terms energy: -189.349477
where:
bonds (distance) C4'-P energy: -37.217
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -27.761
tors. eta vs tors. theta energy: -58.834
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: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -564.795174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.411916 (E_RNA)
where:
Base-Base interactions energy: -378.227
where: short stacking energy: -167.209
Base-Backbone interact. energy: -0.494
local terms energy: -193.708965
where:
bonds (distance) C4'-P energy: -35.944
bonds (distance) P-C4' energy: -33.301
flat angles C4'-P-C4' energy: -39.426
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -56.918
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -566.158636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.158636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.029072 (E_RNA)
where:
Base-Base interactions energy: -384.848
where: short stacking energy: -177.257
Base-Backbone interact. energy: -0.146
local terms energy: -188.035045
where:
bonds (distance) C4'-P energy: -33.675
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -38.154
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -55.999
Dist. restrs. and SS energy: 6.870 (S_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: 205
Temperature: 1.050000
Total energy: -554.267020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.759208 (E_RNA)
where:
Base-Base interactions energy: -391.783
where: short stacking energy: -170.807
Base-Backbone interact. energy: -0.304
local terms energy: -168.671681
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -36.356
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -59.534
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -504.468179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.809688 (E_RNA)
where:
Base-Base interactions energy: -349.323
where: short stacking energy: -148.176
Base-Backbone interact. energy: -0.167
local terms energy: -161.320261
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -34.092
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -413.353572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.353572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.836912 (E_RNA)
where:
Base-Base interactions energy: -267.438
where: short stacking energy: -121.362
Base-Backbone interact. energy: -0.003
local terms energy: -152.395319
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -33.768
Dist. restrs. and SS energy: 6.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -403.496408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.496408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.315839 (E_RNA)
where:
Base-Base interactions energy: -266.483
where: short stacking energy: -126.204
Base-Backbone interact. energy: -1.191
local terms energy: -142.641069
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -31.696
Dist. restrs. and SS energy: 6.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -341.417046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.417046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.447072 (E_RNA)
where:
Base-Base interactions energy: -212.829
where: short stacking energy: -108.427
Base-Backbone interact. energy: -0.569
local terms energy: -135.049376
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -30.969
Dist. restrs. and SS energy: 7.030 (S_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: 205
Temperature: 1.300000
Total energy: -293.392063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.392063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.614566 (E_RNA)
where:
Base-Base interactions energy: -187.499
where: short stacking energy: -91.176
Base-Backbone interact. energy: 0.175
local terms energy: -113.290510
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -21.099
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -18.816
Dist. restrs. and SS energy: 7.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -308.655163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.655163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.093912 (E_RNA)
where:
Base-Base interactions energy: -186.156
where: short stacking energy: -95.279
Base-Backbone interact. energy: 0.589
local terms energy: -128.527132
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -22.700
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -582.705885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.866306 (E_RNA)
where:
Base-Base interactions energy: -400.986
where: short stacking energy: -176.285
Base-Backbone interact. energy: -0.541
local terms energy: -187.339343
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -33.421
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -30.613
tors. eta vs tors. theta energy: -55.451
Dist. restrs. and SS energy: 6.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -563.161731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.341313 (E_RNA)
where:
Base-Base interactions energy: -388.822
where: short stacking energy: -167.214
Base-Backbone interact. energy: -0.030
local terms energy: -180.488913
where:
bonds (distance) C4'-P energy: -33.568
bonds (distance) P-C4' energy: -35.335
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -58.709
Dist. restrs. and SS energy: 6.180 (S_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: 206
Temperature: 1.000000
Total energy: -547.047937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.047937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.054033 (E_RNA)
where:
Base-Base interactions energy: -377.322
where: short stacking energy: -176.545
Base-Backbone interact. energy: -0.115
local terms energy: -178.135076
where:
bonds (distance) C4'-P energy: -34.433
bonds (distance) P-C4' energy: -22.579
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -27.324
tors. eta vs tors. theta energy: -60.649
Dist. restrs. and SS energy: 8.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -549.728768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.728768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.277467 (E_RNA)
where:
Base-Base interactions energy: -380.082
where: short stacking energy: -156.764
Base-Backbone interact. energy: -0.397
local terms energy: -176.798901
where:
bonds (distance) C4'-P energy: -33.019
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -40.338
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 7.549 (S_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: 206
Temperature: 1.100000
Total energy: -499.054265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.054265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.447089 (E_RNA)
where:
Base-Base interactions energy: -340.902
where: short stacking energy: -151.003
Base-Backbone interact. energy: -1.913
local terms energy: -163.391787
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -34.392
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -43.339
Dist. restrs. and SS energy: 6.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -416.189774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.189774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.815550 (E_RNA)
where:
Base-Base interactions energy: -282.334
where: short stacking energy: -125.374
Base-Backbone interact. energy: -0.986
local terms energy: -138.496074
where:
bonds (distance) C4'-P energy: -31.187
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -25.252
tors. eta vs tors. theta energy: -28.462
Dist. restrs. and SS energy: 5.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -356.862480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.603754 (E_RNA)
where:
Base-Base interactions energy: -232.189
where: short stacking energy: -106.324
Base-Backbone interact. energy: -1.289
local terms energy: -130.125823
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -36.614
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -26.646
Dist. restrs. and SS energy: 6.741 (S_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: 206
Temperature: 1.250000
Total energy: -390.433639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.270454 (E_RNA)
where:
Base-Base interactions energy: -253.896
where: short stacking energy: -110.538
Base-Backbone interact. energy: -0.642
local terms energy: -142.732353
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -25.669
flat angles P-C4'-P energy: -28.569
tors. eta vs tors. theta energy: -29.686
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -324.459351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.459351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.533062 (E_RNA)
where:
Base-Base interactions energy: -195.092
where: short stacking energy: -88.912
Base-Backbone interact. energy: -3.002
local terms energy: -132.438557
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -26.724
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -290.838400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.838400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.679814 (E_RNA)
where:
Base-Base interactions energy: -200.430
where: short stacking energy: -84.371
Base-Backbone interact. energy: 1.364
local terms energy: -98.613445
where:
bonds (distance) C4'-P energy: -20.486
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -16.937
Dist. restrs. and SS energy: 6.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -596.114569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.114569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.371177 (E_RNA)
where:
Base-Base interactions energy: -404.275
where: short stacking energy: -182.372
Base-Backbone interact. energy: -0.116
local terms energy: -199.091592
where:
bonds (distance) C4'-P energy: -35.096
bonds (distance) P-C4' energy: -35.863
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -60.553
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -555.728731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.728731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.704948 (E_RNA)
where:
Base-Base interactions energy: -388.092
where: short stacking energy: -165.703
Base-Backbone interact. energy: 0.659
local terms energy: -175.272239
where:
bonds (distance) C4'-P energy: -31.319
bonds (distance) P-C4' energy: -38.441
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -50.658
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -551.146632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.215912 (E_RNA)
where:
Base-Base interactions energy: -383.279
where: short stacking energy: -173.392
Base-Backbone interact. energy: -0.219
local terms energy: -174.717832
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -59.962
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -504.600672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.600672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.487576 (E_RNA)
where:
Base-Base interactions energy: -343.782
where: short stacking energy: -150.065
Base-Backbone interact. energy: 0.380
local terms energy: -167.085595
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -48.095
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -519.981548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.981548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.286017 (E_RNA)
where:
Base-Base interactions energy: -363.044
where: short stacking energy: -147.373
Base-Backbone interact. energy: -0.080
local terms energy: -164.161648
where:
bonds (distance) C4'-P energy: -34.506
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -26.311
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 7.304 (S_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: 207
Temperature: 1.150000
Total energy: -421.034430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.375386 (E_RNA)
where:
Base-Base interactions energy: -280.159
where: short stacking energy: -113.312
Base-Backbone interact. energy: -0.774
local terms energy: -147.506475
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -34.549
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -26.006
Dist. restrs. and SS energy: 7.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -438.557640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.769737 (E_RNA)
where:
Base-Base interactions energy: -293.327
where: short stacking energy: -132.048
Base-Backbone interact. energy: -0.957
local terms energy: -151.485385
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -38.647
Dist. restrs. and SS energy: 7.212 (S_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: 207
Temperature: 1.250000
Total energy: -315.484943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.252876 (E_RNA)
where:
Base-Base interactions energy: -211.029
where: short stacking energy: -88.466
Base-Backbone interact. energy: -1.329
local terms energy: -109.895506
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -23.705
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -16.234
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -368.695341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.695341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.532523 (E_RNA)
where:
Base-Base interactions energy: -238.919
where: short stacking energy: -111.317
Base-Backbone interact. energy: 0.776
local terms energy: -137.389320
where:
bonds (distance) C4'-P energy: -15.098
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -38.139
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -32.927
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -293.083683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.083683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.974218 (E_RNA)
where:
Base-Base interactions energy: -177.053
where: short stacking energy: -92.019
Base-Backbone interact. energy: -0.945
local terms energy: -120.976944
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -32.721
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -13.030
tors. eta vs tors. theta energy: -20.478
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -582.223203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.223203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.603487 (E_RNA)
where:
Base-Base interactions energy: -404.864
where: short stacking energy: -186.464
Base-Backbone interact. energy: -0.044
local terms energy: -186.028419
where:
bonds (distance) C4'-P energy: -39.384
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -56.893
Dist. restrs. and SS energy: 7.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -547.545340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.545340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.811688 (E_RNA)
where:
Base-Base interactions energy: -375.641
where: short stacking energy: -151.708
Base-Backbone interact. energy: 1.283
local terms energy: -179.453004
where:
bonds (distance) C4'-P energy: -33.448
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -54.873
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -543.316011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.327306 (E_RNA)
where:
Base-Base interactions energy: -379.750
where: short stacking energy: -170.486
Base-Backbone interact. energy: -0.661
local terms energy: -170.916110
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -41.380
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -511.099883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.099883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.467528 (E_RNA)
where:
Base-Base interactions energy: -343.520
where: short stacking energy: -140.641
Base-Backbone interact. energy: 1.162
local terms energy: -176.109296
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -41.466
flat angles C4'-P-C4' energy: -38.492
flat angles P-C4'-P energy: -29.277
tors. eta vs tors. theta energy: -42.312
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -486.951450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.951450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.273244 (E_RNA)
where:
Base-Base interactions energy: -330.276
where: short stacking energy: -137.245
Base-Backbone interact. energy: -0.060
local terms energy: -163.936672
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -47.874
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -421.769082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.769082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.734205 (E_RNA)
where:
Base-Base interactions energy: -272.521
where: short stacking energy: -126.808
Base-Backbone interact. energy: -0.289
local terms energy: -155.924778
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -34.210
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -33.770
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -445.073651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.073651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.426736 (E_RNA)
where:
Base-Base interactions energy: -298.535
where: short stacking energy: -125.521
Base-Backbone interact. energy: 3.225
local terms energy: -157.116582
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -26.954
tors. eta vs tors. theta energy: -34.502
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: 8, replica: 3
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -323.405740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.405740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.726397 (E_RNA)
where:
Base-Base interactions energy: -208.499
where: short stacking energy: -91.484
Base-Backbone interact. energy: 1.673
local terms energy: -122.901197
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -33.352
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -10.554
tors. eta vs tors. theta energy: -21.716
Dist. restrs. and SS energy: 6.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -397.223270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.223270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.981046 (E_RNA)
where:
Base-Base interactions energy: -259.707
where: short stacking energy: -107.650
Base-Backbone interact. energy: 5.356
local terms energy: -149.629100
where:
bonds (distance) C4'-P energy: -39.060
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -27.056
Dist. restrs. and SS energy: 6.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -298.489408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.489408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.559952 (E_RNA)
where:
Base-Base interactions energy: -187.658
where: short stacking energy: -101.784
Base-Backbone interact. energy: -0.842
local terms energy: -117.059813
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -22.256
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -577.038956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.038956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.153743 (E_RNA)
where:
Base-Base interactions energy: -399.414
where: short stacking energy: -180.377
Base-Backbone interact. energy: -0.619
local terms energy: -183.120763
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -35.797
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -570.830858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.830858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.373131 (E_RNA)
where:
Base-Base interactions energy: -406.325
where: short stacking energy: -176.629
Base-Backbone interact. energy: -1.324
local terms energy: -170.724880
where:
bonds (distance) C4'-P energy: -23.012
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -37.300
flat angles P-C4'-P energy: -28.929
tors. eta vs tors. theta energy: -57.068
Dist. restrs. and SS energy: 7.542 (S_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: 209
Temperature: 1.000000
Total energy: -554.839607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.839607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.133965 (E_RNA)
where:
Base-Base interactions energy: -380.057
where: short stacking energy: -165.444
Base-Backbone interact. energy: -0.438
local terms energy: -180.639509
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -28.300
tors. eta vs tors. theta energy: -56.283
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -490.671894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.889591 (E_RNA)
where:
Base-Base interactions energy: -338.716
where: short stacking energy: -143.253
Base-Backbone interact. energy: -0.174
local terms energy: -157.999743
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -27.901
tors. eta vs tors. theta energy: -44.158
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -489.117169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.117169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.087909 (E_RNA)
where:
Base-Base interactions energy: -334.743
where: short stacking energy: -158.704
Base-Backbone interact. energy: 2.352
local terms energy: -164.568827
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -37.902
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 6.971 (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: 1
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -435.512492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.512492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.967587 (E_RNA)
where:
Base-Base interactions energy: -292.745
where: short stacking energy: -129.194
Base-Backbone interact. energy: -0.220
local terms energy: -150.002850
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -36.435
Dist. restrs. and SS energy: 7.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -411.590565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.590565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.091604 (E_RNA)
where:
Base-Base interactions energy: -278.303
where: short stacking energy: -119.169
Base-Backbone interact. energy: -0.100
local terms energy: -139.688311
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -36.169
Dist. restrs. and SS energy: 6.501 (S_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: 209
Temperature: 1.250000
Total energy: -370.208053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.764695 (E_RNA)
where:
Base-Base interactions energy: -256.146
where: short stacking energy: -112.569
Base-Backbone interact. energy: -0.299
local terms energy: -121.319720
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -30.171
Dist. restrs. and SS energy: 7.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -332.696436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.696436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.973312 (E_RNA)
where:
Base-Base interactions energy: -208.019
where: short stacking energy: -88.489
Base-Backbone interact. energy: -0.567
local terms energy: -130.387497
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -20.511
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -270.634951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.634951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.415610 (E_RNA)
where:
Base-Base interactions energy: -163.151
where: short stacking energy: -77.915
Base-Backbone interact. energy: 0.083
local terms energy: -114.347965
where:
bonds (distance) C4'-P energy: -32.013
bonds (distance) P-C4' energy: -35.343
flat angles C4'-P-C4' energy: -24.588
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -5.572
Dist. restrs. and SS energy: 6.781 (S_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: 210
Temperature: 0.900000
Total energy: -569.267685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.577860 (E_RNA)
where:
Base-Base interactions energy: -391.554
where: short stacking energy: -171.700
Base-Backbone interact. energy: -0.605
local terms energy: -183.418760
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -34.471
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -54.525
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -565.093399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.093399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.877166 (E_RNA)
where:
Base-Base interactions energy: -386.029
where: short stacking energy: -172.778
Base-Backbone interact. energy: -0.681
local terms energy: -185.870481
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -36.045
flat angles C4'-P-C4' energy: -34.458
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -54.009
Dist. restrs. and SS energy: 6.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -544.334988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.334988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.289716 (E_RNA)
where:
Base-Base interactions energy: -376.262
where: short stacking energy: -166.371
Base-Backbone interact. energy: -0.056
local terms energy: -176.375327
where:
bonds (distance) C4'-P energy: -34.402
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -37.515
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -52.476
Dist. restrs. and SS energy: 7.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -521.659963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.659963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.502763 (E_RNA)
where:
Base-Base interactions energy: -358.352
where: short stacking energy: -151.584
Base-Backbone interact. energy: -0.170
local terms energy: -168.981154
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -37.021
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 5.843 (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: 210
Temperature: 1.100000
Total energy: -498.507927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.590194 (E_RNA)
where:
Base-Base interactions energy: -346.461
where: short stacking energy: -135.144
Base-Backbone interact. energy: -0.084
local terms energy: -159.045300
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 7.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -433.720840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.444716 (E_RNA)
where:
Base-Base interactions energy: -288.573
where: short stacking energy: -137.876
Base-Backbone interact. energy: -0.435
local terms energy: -152.437105
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -39.397
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: 7, replica: 7
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -380.318171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.318171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.457871 (E_RNA)
where:
Base-Base interactions energy: -245.040
where: short stacking energy: -111.388
Base-Backbone interact. energy: -0.635
local terms energy: -141.782379
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 7.140 (S_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: 210
Temperature: 1.250000
Total energy: -394.455479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.455479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.517035 (E_RNA)
where:
Base-Base interactions energy: -277.872
where: short stacking energy: -114.560
Base-Backbone interact. energy: -0.111
local terms energy: -123.601079
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -7.481
tors. eta vs tors. theta energy: -31.105
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -328.425844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.425844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.343813 (E_RNA)
where:
Base-Base interactions energy: -202.602
where: short stacking energy: -89.454
Base-Backbone interact. energy: -0.829
local terms energy: -135.912916
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -24.337
Dist. restrs. and SS energy: 10.918 (S_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: 210
Temperature: 1.350000
Total energy: -282.703706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.703706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.075542 (E_RNA)
where:
Base-Base interactions energy: -157.440
where: short stacking energy: -78.830
Base-Backbone interact. energy: -0.342
local terms energy: -131.293118
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -9.647
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: 1, replica: 9
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -571.713853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.713853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.932355 (E_RNA)
where:
Base-Base interactions energy: -396.342
where: short stacking energy: -177.201
Base-Backbone interact. energy: -0.642
local terms energy: -181.949134
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -37.720
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -53.203
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -567.917896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.917896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.443143 (E_RNA)
where:
Base-Base interactions energy: -384.125
where: short stacking energy: -168.738
Base-Backbone interact. energy: 0.469
local terms energy: -191.787687
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -41.997
flat angles P-C4'-P energy: -28.068
tors. eta vs tors. theta energy: -58.588
Dist. restrs. and SS energy: 7.525 (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: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -552.909105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.868915 (E_RNA)
where:
Base-Base interactions energy: -393.010
where: short stacking energy: -171.217
Base-Backbone interact. energy: -1.055
local terms energy: -166.803902
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -52.445
Dist. restrs. and SS energy: 7.960 (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: 2
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -531.232017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.232017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.897069 (E_RNA)
where:
Base-Base interactions energy: -371.941
where: short stacking energy: -155.636
Base-Backbone interact. energy: -0.619
local terms energy: -165.337460
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -31.768
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -501.906031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.906031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.409811 (E_RNA)
where:
Base-Base interactions energy: -334.737
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.872
local terms energy: -171.800607
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -430.377483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.377483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.884310 (E_RNA)
where:
Base-Base interactions energy: -287.632
where: short stacking energy: -134.876
Base-Backbone interact. energy: -0.201
local terms energy: -150.052228
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -35.810
Dist. restrs. and SS energy: 7.507 (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: 7
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -337.319109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.855718 (E_RNA)
where:
Base-Base interactions energy: -217.980
where: short stacking energy: -99.984
Base-Backbone interact. energy: -0.545
local terms energy: -126.330623
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -27.892
Dist. restrs. and SS energy: 7.537 (S_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: 211
Temperature: 1.250000
Total energy: -404.183072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.183072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.498171 (E_RNA)
where:
Base-Base interactions energy: -266.743
where: short stacking energy: -113.266
Base-Backbone interact. energy: -0.335
local terms energy: -143.420475
where:
bonds (distance) C4'-P energy: -32.842
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -318.465355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.465355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.022440 (E_RNA)
where:
Base-Base interactions energy: -212.269
where: short stacking energy: -102.651
Base-Backbone interact. energy: -0.065
local terms energy: -111.688557
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -16.832
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -23.942
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -265.343632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.894464 (E_RNA)
where:
Base-Base interactions energy: -151.502
where: short stacking energy: -79.026
Base-Backbone interact. energy: -0.745
local terms energy: -120.718560
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -12.052
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -576.550038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.550038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.185302 (E_RNA)
where:
Base-Base interactions energy: -397.626
where: short stacking energy: -171.450
Base-Backbone interact. energy: -0.378
local terms energy: -185.181947
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -37.244
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -60.093
Dist. restrs. and SS energy: 6.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -556.687534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.687534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.839593 (E_RNA)
where:
Base-Base interactions energy: -393.084
where: short stacking energy: -165.149
Base-Backbone interact. energy: -0.029
local terms energy: -170.747735
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -52.286
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -556.820696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.820696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.115314 (E_RNA)
where:
Base-Base interactions energy: -388.062
where: short stacking energy: -152.757
Base-Backbone interact. energy: -0.181
local terms energy: -176.871966
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -33.975
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -50.663
Dist. restrs. and SS energy: 8.295 (S_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: -543.496100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.583007 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -164.824
Base-Backbone interact. energy: -0.228
local terms energy: -174.297880
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -34.372
flat angles C4'-P-C4' energy: -42.891
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -53.096
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -506.022515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.022515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.413925 (E_RNA)
where:
Base-Base interactions energy: -348.834
where: short stacking energy: -150.191
Base-Backbone interact. energy: -0.090
local terms energy: -164.489739
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -25.376
tors. eta vs tors. theta energy: -51.108
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -432.506054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.232581 (E_RNA)
where:
Base-Base interactions energy: -301.463
where: short stacking energy: -133.022
Base-Backbone interact. energy: -0.419
local terms energy: -137.350213
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -38.668
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -411.594091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.594091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.015322 (E_RNA)
where:
Base-Base interactions energy: -271.796
where: short stacking energy: -120.448
Base-Backbone interact. energy: -2.357
local terms energy: -143.861820
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -39.799
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -27.047
tors. eta vs tors. theta energy: -32.339
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -352.188789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.188789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.474444 (E_RNA)
where:
Base-Base interactions energy: -212.856
where: short stacking energy: -108.563
Base-Backbone interact. energy: -0.544
local terms energy: -146.074294
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -29.231
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -285.751539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.751539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.167987 (E_RNA)
where:
Base-Base interactions energy: -162.443
where: short stacking energy: -90.211
Base-Backbone interact. energy: -0.259
local terms energy: -128.465896
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -21.422
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -275.844301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.844301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.137584 (E_RNA)
where:
Base-Base interactions energy: -153.755
where: short stacking energy: -77.399
Base-Backbone interact. energy: -0.645
local terms energy: -127.737533
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -33.826
flat angles C4'-P-C4' energy: -21.037
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -21.504
Dist. restrs. and SS energy: 6.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -564.119255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.119255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.177764 (E_RNA)
where:
Base-Base interactions energy: -392.731
where: short stacking energy: -172.237
Base-Backbone interact. energy: -0.475
local terms energy: -178.972061
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -35.877
flat angles C4'-P-C4' energy: -39.258
flat angles P-C4'-P energy: -17.951
tors. eta vs tors. theta energy: -57.177
Dist. restrs. and SS energy: 8.059 (S_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: 213
Temperature: 0.950000
Total energy: -568.449219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.449219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.558340 (E_RNA)
where:
Base-Base interactions energy: -390.946
where: short stacking energy: -178.732
Base-Backbone interact. energy: 0.853
local terms energy: -185.466061
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -36.474
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -59.320
Dist. restrs. and SS energy: 7.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -563.503198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.503198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.627171 (E_RNA)
where:
Base-Base interactions energy: -390.884
where: short stacking energy: -170.973
Base-Backbone interact. energy: -0.477
local terms energy: -180.265967
where:
bonds (distance) C4'-P energy: -35.569
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -53.840
Dist. restrs. and SS energy: 8.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -513.110998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.524866 (E_RNA)
where:
Base-Base interactions energy: -349.442
where: short stacking energy: -148.848
Base-Backbone interact. energy: -0.003
local terms energy: -171.079063
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -37.528
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -505.607065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.799247 (E_RNA)
where:
Base-Base interactions energy: -357.221
where: short stacking energy: -161.557
Base-Backbone interact. energy: -0.427
local terms energy: -155.151906
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 7.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -436.991320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.905626 (E_RNA)
where:
Base-Base interactions energy: -290.299
where: short stacking energy: -123.799
Base-Backbone interact. energy: -0.462
local terms energy: -153.144796
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -37.714
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -33.485
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -433.978966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.978966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.661179 (E_RNA)
where:
Base-Base interactions energy: -293.247
where: short stacking energy: -126.043
Base-Backbone interact. energy: -0.351
local terms energy: -147.063193
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -40.236
Dist. restrs. and SS energy: 6.682 (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: 10
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -283.660592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.660592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.610114 (E_RNA)
where:
Base-Base interactions energy: -160.569
where: short stacking energy: -83.488
Base-Backbone interact. energy: -0.520
local terms energy: -130.537308
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -34.372
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -18.715
Dist. restrs. and SS energy: 6.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -360.819337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.819337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.678724 (E_RNA)
where:
Base-Base interactions energy: -260.820
where: short stacking energy: -95.371
Base-Backbone interact. energy: 0.008
local terms energy: -107.867019
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -23.855
Dist. restrs. and SS energy: 7.859 (S_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: -294.295034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.261879 (E_RNA)
where:
Base-Base interactions energy: -182.618
where: short stacking energy: -74.987
Base-Backbone interact. energy: 0.064
local terms energy: -118.708066
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -26.727
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -15.146
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -568.459117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.459117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.076981 (E_RNA)
where:
Base-Base interactions energy: -390.335
where: short stacking energy: -177.009
Base-Backbone interact. energy: -0.345
local terms energy: -185.653863
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -41.486
flat angles P-C4'-P energy: -27.015
tors. eta vs tors. theta energy: -56.638
Dist. restrs. and SS energy: 7.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -568.702758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.932817 (E_RNA)
where:
Base-Base interactions energy: -393.029
where: short stacking energy: -176.378
Base-Backbone interact. energy: -0.020
local terms energy: -181.883556
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -25.997
tors. eta vs tors. theta energy: -57.082
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -550.591216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.591216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.240107 (E_RNA)
where:
Base-Base interactions energy: -374.606
where: short stacking energy: -165.279
Base-Backbone interact. energy: -0.034
local terms energy: -182.600684
where:
bonds (distance) C4'-P energy: -38.634
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -36.751
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -52.040
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -531.403608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.403608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.243893 (E_RNA)
where:
Base-Base interactions energy: -364.432
where: short stacking energy: -153.456
Base-Backbone interact. energy: 0.200
local terms energy: -174.011552
where:
bonds (distance) C4'-P energy: -35.601
bonds (distance) P-C4' energy: -36.401
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -505.692475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.692475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.399021 (E_RNA)
where:
Base-Base interactions energy: -337.946
where: short stacking energy: -155.012
Base-Backbone interact. energy: -0.957
local terms energy: -174.748441
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -36.324
flat angles C4'-P-C4' energy: -36.308
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 6.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -419.203062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.574045 (E_RNA)
where:
Base-Base interactions energy: -287.384
where: short stacking energy: -127.795
Base-Backbone interact. energy: -0.455
local terms energy: -137.735037
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -33.591
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -421.902515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.902515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.785104 (E_RNA)
where:
Base-Base interactions energy: -281.071
where: short stacking energy: -132.391
Base-Backbone interact. energy: -0.211
local terms energy: -148.502632
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -37.651
Dist. restrs. and SS energy: 7.883 (S_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: 214
Temperature: 1.250000
Total energy: -272.989983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.989983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.211163 (E_RNA)
where:
Base-Base interactions energy: -173.210
where: short stacking energy: -86.559
Base-Backbone interact. energy: 0.085
local terms energy: -107.085932
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -21.126
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -21.382
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -374.765470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.765470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.698695 (E_RNA)
where:
Base-Base interactions energy: -252.801
where: short stacking energy: -111.523
Base-Backbone interact. energy: -1.229
local terms energy: -127.668675
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -32.001
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -279.519825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.519825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.993017 (E_RNA)
where:
Base-Base interactions energy: -174.590
where: short stacking energy: -79.084
Base-Backbone interact. energy: -1.379
local terms energy: -110.024166
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -12.212
Dist. restrs. and SS energy: 6.473 (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: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -556.828834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.828834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.604053 (E_RNA)
where:
Base-Base interactions energy: -384.738
where: short stacking energy: -160.578
Base-Backbone interact. energy: 1.218
local terms energy: -180.084032
where:
bonds (distance) C4'-P energy: -32.993
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -41.269
flat angles P-C4'-P energy: -28.799
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 6.775 (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: 4
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -565.835192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.835192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.549306 (E_RNA)
where:
Base-Base interactions energy: -392.621
where: short stacking energy: -175.352
Base-Backbone interact. energy: -0.632
local terms energy: -179.296047
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -545.946976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.946976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.491639 (E_RNA)
where:
Base-Base interactions energy: -383.927
where: short stacking energy: -168.093
Base-Backbone interact. energy: -0.316
local terms energy: -168.248989
where:
bonds (distance) C4'-P energy: -29.525
bonds (distance) P-C4' energy: -37.232
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -54.186
Dist. restrs. and SS energy: 6.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -530.974607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.974607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.804369 (E_RNA)
where:
Base-Base interactions energy: -354.792
where: short stacking energy: -170.979
Base-Backbone interact. energy: 0.212
local terms energy: -183.223968
where:
bonds (distance) C4'-P energy: -34.080
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -37.417
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -57.116
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -492.186267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.248194 (E_RNA)
where:
Base-Base interactions energy: -320.710
where: short stacking energy: -140.012
Base-Backbone interact. energy: -1.132
local terms energy: -177.406021
where:
bonds (distance) C4'-P energy: -32.860
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -429.533727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.533727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.723467 (E_RNA)
where:
Base-Base interactions energy: -276.270
where: short stacking energy: -114.286
Base-Backbone interact. energy: 0.020
local terms energy: -159.473903
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -38.277
flat angles C4'-P-C4' energy: -34.500
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -421.843036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.843036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.932285 (E_RNA)
where:
Base-Base interactions energy: -269.666
where: short stacking energy: -114.370
Base-Backbone interact. energy: -1.298
local terms energy: -155.968359
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -36.659
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -37.947
Dist. restrs. and SS energy: 5.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -387.243971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.243971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.826792 (E_RNA)
where:
Base-Base interactions energy: -252.976
where: short stacking energy: -102.730
Base-Backbone interact. energy: -0.265
local terms energy: -140.585848
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -32.554
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -285.346078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.346078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.082460 (E_RNA)
where:
Base-Base interactions energy: -174.294
where: short stacking energy: -83.126
Base-Backbone interact. energy: -1.126
local terms energy: -116.662153
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -33.565
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -10.295
Dist. restrs. and SS energy: 6.736 (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: 215
Temperature: 1.350000
Total energy: -259.630925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.630925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.305470 (E_RNA)
where:
Base-Base interactions energy: -156.891
where: short stacking energy: -73.976
Base-Backbone interact. energy: 1.109
local terms energy: -115.523605
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -16.571
Dist. restrs. and SS energy: 11.675 (S_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: -566.668871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.668871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.048904 (E_RNA)
where:
Base-Base interactions energy: -404.132
where: short stacking energy: -179.717
Base-Backbone interact. energy: 0.099
local terms energy: -170.016141
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -28.307
tors. eta vs tors. theta energy: -51.285
Dist. restrs. and SS energy: 7.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -575.413297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.413297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.445200 (E_RNA)
where:
Base-Base interactions energy: -398.464
where: short stacking energy: -185.205
Base-Backbone interact. energy: -0.069
local terms energy: -182.912637
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -34.070
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -60.538
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -534.363859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.695367 (E_RNA)
where:
Base-Base interactions energy: -375.698
where: short stacking energy: -162.223
Base-Backbone interact. energy: 0.710
local terms energy: -166.706948
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -539.330229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.330229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.824611 (E_RNA)
where:
Base-Base interactions energy: -374.825
where: short stacking energy: -161.581
Base-Backbone interact. energy: -0.065
local terms energy: -170.933868
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -52.161
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -477.669619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.795725 (E_RNA)
where:
Base-Base interactions energy: -319.378
where: short stacking energy: -136.847
Base-Backbone interact. energy: 0.052
local terms energy: -164.470048
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -438.060975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.060975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.313552 (E_RNA)
where:
Base-Base interactions energy: -287.894
where: short stacking energy: -126.222
Base-Backbone interact. energy: 4.088
local terms energy: -160.507819
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -35.191
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 6.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -393.910571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.910571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.120124 (E_RNA)
where:
Base-Base interactions energy: -276.293
where: short stacking energy: -127.620
Base-Backbone interact. energy: 2.024
local terms energy: -125.851542
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -28.578
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -25.612
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -360.496379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.496379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.919877 (E_RNA)
where:
Base-Base interactions energy: -245.572
where: short stacking energy: -94.815
Base-Backbone interact. energy: -0.414
local terms energy: -121.933698
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -14.064
tors. eta vs tors. theta energy: -21.273
Dist. restrs. and SS energy: 7.423 (S_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: -312.963189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.944825 (E_RNA)
where:
Base-Base interactions energy: -208.068
where: short stacking energy: -95.766
Base-Backbone interact. energy: -1.389
local terms energy: -113.487930
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -20.767
Dist. restrs. and SS energy: 9.982 (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: 216
Temperature: 1.350000
Total energy: -268.845082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.845082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.191900 (E_RNA)
where:
Base-Base interactions energy: -169.078
where: short stacking energy: -80.615
Base-Backbone interact. energy: -0.191
local terms energy: -104.922064
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -13.213
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -18.931
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -559.479056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.073218 (E_RNA)
where:
Base-Base interactions energy: -386.945
where: short stacking energy: -168.988
Base-Backbone interact. energy: -0.934
local terms energy: -178.194194
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -28.978
tors. eta vs tors. theta energy: -51.388
Dist. restrs. and SS energy: 6.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -565.067087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.067087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.470106 (E_RNA)
where:
Base-Base interactions energy: -382.868
where: short stacking energy: -162.827
Base-Backbone interact. energy: -0.177
local terms energy: -189.826615
where:
bonds (distance) C4'-P energy: -37.645
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -38.517
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -537.837632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.132583 (E_RNA)
where:
Base-Base interactions energy: -367.739
where: short stacking energy: -159.460
Base-Backbone interact. energy: -0.583
local terms energy: -176.810493
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -36.407
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -51.765
Dist. restrs. and SS energy: 7.295 (S_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: 217
Temperature: 1.050000
Total energy: -549.835191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.280497 (E_RNA)
where:
Base-Base interactions energy: -377.417
where: short stacking energy: -169.253
Base-Backbone interact. energy: -0.064
local terms energy: -178.799430
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -28.616
tors. eta vs tors. theta energy: -53.947
Dist. restrs. and SS energy: 6.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -504.068871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.068871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.700549 (E_RNA)
where:
Base-Base interactions energy: -345.511
where: short stacking energy: -154.282
Base-Backbone interact. energy: -0.243
local terms energy: -164.946749
where:
bonds (distance) C4'-P energy: -35.976
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -37.925
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -45.473
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -441.550729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.550729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.892587 (E_RNA)
where:
Base-Base interactions energy: -290.674
where: short stacking energy: -135.429
Base-Backbone interact. energy: -0.633
local terms energy: -156.585392
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -40.198
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -389.300818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.300818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.840449 (E_RNA)
where:
Base-Base interactions energy: -247.781
where: short stacking energy: -104.496
Base-Backbone interact. energy: -0.362
local terms energy: -148.697608
where:
bonds (distance) C4'-P energy: -34.573
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -31.401
Dist. restrs. and SS energy: 7.540 (S_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: 217
Temperature: 1.250000
Total energy: -374.458068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.458068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.937537 (E_RNA)
where:
Base-Base interactions energy: -238.488
where: short stacking energy: -109.868
Base-Backbone interact. energy: -0.203
local terms energy: -142.246571
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -263.185946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.185946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.363007 (E_RNA)
where:
Base-Base interactions energy: -150.263
where: short stacking energy: -82.767
Base-Backbone interact. energy: -1.222
local terms energy: -121.878809
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -21.384
Dist. restrs. and SS energy: 10.177 (S_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: 217
Temperature: 1.350000
Total energy: -260.514900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.514900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.702779 (E_RNA)
where:
Base-Base interactions energy: -154.624
where: short stacking energy: -82.676
Base-Backbone interact. energy: 0.482
local terms energy: -113.561103
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -37.164
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -14.704
tors. eta vs tors. theta energy: -7.614
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -570.527351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.576556 (E_RNA)
where:
Base-Base interactions energy: -393.956
where: short stacking energy: -171.511
Base-Backbone interact. energy: -0.025
local terms energy: -183.594919
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -33.853
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -56.763
Dist. restrs. and SS energy: 7.049 (S_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: -550.322600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.712802 (E_RNA)
where:
Base-Base interactions energy: -389.502
where: short stacking energy: -170.918
Base-Backbone interact. energy: -0.064
local terms energy: -167.146853
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -38.411
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -551.679773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.841816 (E_RNA)
where:
Base-Base interactions energy: -373.624
where: short stacking energy: -161.838
Base-Backbone interact. energy: -0.021
local terms energy: -185.196185
where:
bonds (distance) C4'-P energy: -34.716
bonds (distance) P-C4' energy: -34.479
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -28.090
tors. eta vs tors. theta energy: -53.566
Dist. restrs. and SS energy: 7.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -532.858811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.672671 (E_RNA)
where:
Base-Base interactions energy: -368.530
where: short stacking energy: -168.888
Base-Backbone interact. energy: -0.754
local terms energy: -170.388011
where:
bonds (distance) C4'-P energy: -32.677
bonds (distance) P-C4' energy: -33.314
flat angles C4'-P-C4' energy: -38.071
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -53.488
Dist. restrs. and SS energy: 6.814 (S_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: 218
Temperature: 1.100000
Total energy: -492.061747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.325643 (E_RNA)
where:
Base-Base interactions energy: -336.414
where: short stacking energy: -143.181
Base-Backbone interact. energy: -0.266
local terms energy: -161.645868
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -38.965
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -424.485008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.485008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.859505 (E_RNA)
where:
Base-Base interactions energy: -283.584
where: short stacking energy: -139.924
Base-Backbone interact. energy: -0.185
local terms energy: -147.090005
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -31.751
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -367.702031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.702031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.174574 (E_RNA)
where:
Base-Base interactions energy: -251.418
where: short stacking energy: -104.634
Base-Backbone interact. energy: -0.303
local terms energy: -122.453657
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -21.266
Dist. restrs. and SS energy: 6.473 (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: 6
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -409.981296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.378179 (E_RNA)
where:
Base-Base interactions energy: -276.123
where: short stacking energy: -117.988
Base-Backbone interact. energy: -0.410
local terms energy: -142.383707
where:
bonds (distance) C4'-P energy: -20.735
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -32.871
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -281.568387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.568387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.774220 (E_RNA)
where:
Base-Base interactions energy: -166.948
where: short stacking energy: -76.478
Base-Backbone interact. energy: -0.113
local terms energy: -120.712772
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -33.897
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -11.133
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -195.970827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.970827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.547648 (E_RNA)
where:
Base-Base interactions energy: -92.172
where: short stacking energy: -50.043
Base-Backbone interact. energy: -0.173
local terms energy: -109.203185
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -4.144
Dist. restrs. and SS energy: 5.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -584.056327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.056327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.526883 (E_RNA)
where:
Base-Base interactions energy: -404.362
where: short stacking energy: -182.538
Base-Backbone interact. energy: -0.020
local terms energy: -188.144963
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -32.994
flat angles C4'-P-C4' energy: -38.307
flat angles P-C4'-P energy: -31.452
tors. eta vs tors. theta energy: -58.561
Dist. restrs. and SS energy: 8.471 (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: 2
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -568.677381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.677381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.853395 (E_RNA)
where:
Base-Base interactions energy: -385.863
where: short stacking energy: -175.978
Base-Backbone interact. energy: -0.276
local terms energy: -189.715157
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -31.426
flat angles C4'-P-C4' energy: -41.117
flat angles P-C4'-P energy: -28.018
tors. eta vs tors. theta energy: -54.892
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -546.196772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.947930 (E_RNA)
where:
Base-Base interactions energy: -375.727
where: short stacking energy: -164.596
Base-Backbone interact. energy: -0.609
local terms energy: -176.612544
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -41.591
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -53.168
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -511.634974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.634974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.238726 (E_RNA)
where:
Base-Base interactions energy: -355.379
where: short stacking energy: -155.532
Base-Backbone interact. energy: -0.451
local terms energy: -163.408072
where:
bonds (distance) C4'-P energy: -32.984
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 7.604 (S_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: 219
Temperature: 1.100000
Total energy: -490.316843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.379776 (E_RNA)
where:
Base-Base interactions energy: -336.647
where: short stacking energy: -147.077
Base-Backbone interact. energy: -0.513
local terms energy: -160.219167
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -34.180
flat angles C4'-P-C4' energy: -36.476
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 7.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -439.869326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.869326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.544165 (E_RNA)
where:
Base-Base interactions energy: -300.927
where: short stacking energy: -143.664
Base-Backbone interact. energy: -0.050
local terms energy: -145.567806
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -44.730
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -396.755909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.755909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.423664 (E_RNA)
where:
Base-Base interactions energy: -276.404
where: short stacking energy: -110.694
Base-Backbone interact. energy: -1.117
local terms energy: -124.902673
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -22.357
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -388.196591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.196591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.841233 (E_RNA)
where:
Base-Base interactions energy: -245.107
where: short stacking energy: -116.438
Base-Backbone interact. energy: -1.074
local terms energy: -150.229225
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -39.263
Dist. restrs. and SS energy: 7.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -297.245587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.960060 (E_RNA)
where:
Base-Base interactions energy: -183.831
where: short stacking energy: -89.515
Base-Backbone interact. energy: -0.130
local terms energy: -118.999280
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -28.033
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -253.490746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.650123 (E_RNA)
where:
Base-Base interactions energy: -138.687
where: short stacking energy: -67.680
Base-Backbone interact. energy: -0.459
local terms energy: -120.504259
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -15.777
Dist. restrs. and SS energy: 6.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -581.282045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.282045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.638806 (E_RNA)
where:
Base-Base interactions energy: -391.861
where: short stacking energy: -176.867
Base-Backbone interact. energy: -0.007
local terms energy: -195.770741
where:
bonds (distance) C4'-P energy: -36.796
bonds (distance) P-C4' energy: -38.186
flat angles C4'-P-C4' energy: -38.131
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -55.916
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: 2, replica: 2
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -556.178266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.178266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.475191 (E_RNA)
where:
Base-Base interactions energy: -375.772
where: short stacking energy: -159.773
Base-Backbone interact. energy: -0.421
local terms energy: -187.281754
where:
bonds (distance) C4'-P energy: -35.405
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -38.771
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -53.333
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -556.986434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.021029 (E_RNA)
where:
Base-Base interactions energy: -383.279
where: short stacking energy: -161.802
Base-Backbone interact. energy: -0.013
local terms energy: -180.728714
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -26.694
tors. eta vs tors. theta energy: -54.610
Dist. restrs. and SS energy: 7.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -499.378668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.006097 (E_RNA)
where:
Base-Base interactions energy: -341.137
where: short stacking energy: -140.312
Base-Backbone interact. energy: -0.994
local terms energy: -164.875529
where:
bonds (distance) C4'-P energy: -32.981
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 7.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -506.453153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.453153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.098856 (E_RNA)
where:
Base-Base interactions energy: -340.611
where: short stacking energy: -147.748
Base-Backbone interact. energy: 0.227
local terms energy: -172.715008
where:
bonds (distance) C4'-P energy: -32.092
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -38.484
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -51.134
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -424.400848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.400848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.794454 (E_RNA)
where:
Base-Base interactions energy: -280.532
where: short stacking energy: -132.995
Base-Backbone interact. energy: -0.569
local terms energy: -151.692649
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -37.923
Dist. restrs. and SS energy: 8.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -403.113229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.656737 (E_RNA)
where:
Base-Base interactions energy: -264.759
where: short stacking energy: -114.833
Base-Backbone interact. energy: 0.947
local terms energy: -145.845336
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -32.890
Dist. restrs. and SS energy: 6.544 (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: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -421.014476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.014476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.330467 (E_RNA)
where:
Base-Base interactions energy: -280.648
where: short stacking energy: -121.116
Base-Backbone interact. energy: -1.307
local terms energy: -146.374950
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -32.962
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -34.930
Dist. restrs. and SS energy: 7.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -266.049020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.674540 (E_RNA)
where:
Base-Base interactions energy: -169.032
where: short stacking energy: -91.444
Base-Backbone interact. energy: -0.463
local terms energy: -103.179976
where:
bonds (distance) C4'-P energy: -15.871
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -15.284
Dist. restrs. and SS energy: 6.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -277.631542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.631542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.711812 (E_RNA)
where:
Base-Base interactions energy: -167.143
where: short stacking energy: -76.929
Base-Backbone interact. energy: -1.590
local terms energy: -115.978723
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -14.583
Dist. restrs. and SS energy: 7.080 (S_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: 221
Temperature: 0.900000
Total energy: -575.200410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.200410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.900940 (E_RNA)
where:
Base-Base interactions energy: -395.570
where: short stacking energy: -165.384
Base-Backbone interact. energy: 0.625
local terms energy: -187.955817
where:
bonds (distance) C4'-P energy: -33.698
bonds (distance) P-C4' energy: -34.689
flat angles C4'-P-C4' energy: -38.494
flat angles P-C4'-P energy: -28.784
tors. eta vs tors. theta energy: -52.291
Dist. restrs. and SS energy: 7.701 (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: 2
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -562.246989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.402932 (E_RNA)
where:
Base-Base interactions energy: -393.857
where: short stacking energy: -167.843
Base-Backbone interact. energy: -0.116
local terms energy: -175.996035
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -27.945
tors. eta vs tors. theta energy: -56.482
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -563.908368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.908368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.020910 (E_RNA)
where:
Base-Base interactions energy: -387.110
where: short stacking energy: -167.387
Base-Backbone interact. energy: -0.003
local terms energy: -183.648709
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -36.871
flat angles P-C4'-P energy: -28.254
tors. eta vs tors. theta energy: -55.976
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -505.723921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.342868 (E_RNA)
where:
Base-Base interactions energy: -341.595
where: short stacking energy: -157.015
Base-Backbone interact. energy: 0.033
local terms energy: -169.781075
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -40.124
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -492.865746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.865746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.358199 (E_RNA)
where:
Base-Base interactions energy: -341.034
where: short stacking energy: -141.342
Base-Backbone interact. energy: -0.543
local terms energy: -158.781454
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -34.620
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -43.792
Dist. restrs. and SS energy: 7.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -428.170332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.170332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.939096 (E_RNA)
where:
Base-Base interactions energy: -286.399
where: short stacking energy: -134.683
Base-Backbone interact. energy: -0.312
local terms energy: -148.228355
where:
bonds (distance) C4'-P energy: -31.962
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -27.109
tors. eta vs tors. theta energy: -36.280
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -396.687529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.687529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.389662 (E_RNA)
where:
Base-Base interactions energy: -276.159
where: short stacking energy: -124.999
Base-Backbone interact. energy: -0.436
local terms energy: -126.795189
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -17.603
tors. eta vs tors. theta energy: -26.577
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -412.366976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.366976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.491693 (E_RNA)
where:
Base-Base interactions energy: -270.410
where: short stacking energy: -112.789
Base-Backbone interact. energy: -0.322
local terms energy: -150.759693
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 9.125 (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: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -271.130408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.130408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.125341 (E_RNA)
where:
Base-Base interactions energy: -153.603
where: short stacking energy: -78.609
Base-Backbone interact. energy: -0.225
local terms energy: -124.297151
where:
bonds (distance) C4'-P energy: -34.999
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -12.673
tors. eta vs tors. theta energy: -11.518
Dist. restrs. and SS energy: 6.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -316.018450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.018450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.584551 (E_RNA)
where:
Base-Base interactions energy: -205.295
where: short stacking energy: -88.709
Base-Backbone interact. energy: 0.779
local terms energy: -117.068899
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -16.076
tors. eta vs tors. theta energy: -17.461
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: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -592.802355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.802355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.287234 (E_RNA)
where:
Base-Base interactions energy: -413.197
where: short stacking energy: -181.367
Base-Backbone interact. energy: 0.798
local terms energy: -187.888288
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -38.416
flat angles P-C4'-P energy: -25.151
tors. eta vs tors. theta energy: -59.963
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -568.698815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.698815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.807407 (E_RNA)
where:
Base-Base interactions energy: -378.510
where: short stacking energy: -175.937
Base-Backbone interact. energy: -0.005
local terms energy: -197.292651
where:
bonds (distance) C4'-P energy: -35.615
bonds (distance) P-C4' energy: -36.593
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -30.691
tors. eta vs tors. theta energy: -58.870
Dist. restrs. and SS energy: 7.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -557.017282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.017282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.205118 (E_RNA)
where:
Base-Base interactions energy: -382.209
where: short stacking energy: -168.130
Base-Backbone interact. energy: -0.952
local terms energy: -180.216732
where:
bonds (distance) C4'-P energy: -32.580
bonds (distance) P-C4' energy: -34.596
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -27.382
tors. eta vs tors. theta energy: -54.139
Dist. restrs. and SS energy: 6.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -500.952991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.952991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.833214 (E_RNA)
where:
Base-Base interactions energy: -352.285
where: short stacking energy: -142.018
Base-Backbone interact. energy: 0.336
local terms energy: -155.883773
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -36.132
flat angles C4'-P-C4' energy: -35.239
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -39.546
Dist. restrs. and SS energy: 6.880 (S_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: 222
Temperature: 1.100000
Total energy: -483.767242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.767242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.687789 (E_RNA)
where:
Base-Base interactions energy: -339.869
where: short stacking energy: -147.575
Base-Backbone interact. energy: 1.367
local terms energy: -153.186232
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -22.326
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 7.921 (S_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: 222
Temperature: 1.150000
Total energy: -405.521112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.219081 (E_RNA)
where:
Base-Base interactions energy: -252.100
where: short stacking energy: -118.023
Base-Backbone interact. energy: -1.102
local terms energy: -158.560606
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -37.661
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -36.350
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -468.325670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.325670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.876055 (E_RNA)
where:
Base-Base interactions energy: -315.619
where: short stacking energy: -136.382
Base-Backbone interact. energy: -0.274
local terms energy: -158.983038
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -389.503324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.619853 (E_RNA)
where:
Base-Base interactions energy: -248.298
where: short stacking energy: -105.572
Base-Backbone interact. energy: -0.166
local terms energy: -147.156048
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -30.912
Dist. restrs. and SS energy: 6.117 (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: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -321.098933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.098933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.479987 (E_RNA)
where:
Base-Base interactions energy: -201.067
where: short stacking energy: -88.808
Base-Backbone interact. energy: -0.886
local terms energy: -124.526423
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -25.038
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -273.455438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.243656 (E_RNA)
where:
Base-Base interactions energy: -160.844
where: short stacking energy: -76.519
Base-Backbone interact. energy: 0.154
local terms energy: -118.554642
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -15.442
Dist. restrs. and SS energy: 5.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -587.960082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.753406 (E_RNA)
where:
Base-Base interactions energy: -412.054
where: short stacking energy: -186.599
Base-Backbone interact. energy: -0.232
local terms energy: -182.467260
where:
bonds (distance) C4'-P energy: -34.421
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -41.082
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -57.857
Dist. restrs. and SS energy: 6.793 (S_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: 223
Temperature: 0.950000
Total energy: -557.560278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.560278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.001267 (E_RNA)
where:
Base-Base interactions energy: -384.693
where: short stacking energy: -160.865
Base-Backbone interact. energy: -1.102
local terms energy: -179.206959
where:
bonds (distance) C4'-P energy: -34.930
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -54.982
Dist. restrs. and SS energy: 7.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -562.697505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.697505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.906353 (E_RNA)
where:
Base-Base interactions energy: -394.901
where: short stacking energy: -170.478
Base-Backbone interact. energy: -0.244
local terms energy: -173.761116
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -34.433
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -56.477
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -497.380468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.380468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.142150 (E_RNA)
where:
Base-Base interactions energy: -344.616
where: short stacking energy: -150.720
Base-Backbone interact. energy: 0.847
local terms energy: -161.372834
where:
bonds (distance) C4'-P energy: -35.906
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 7.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -480.598277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.598277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.134092 (E_RNA)
where:
Base-Base interactions energy: -330.873
where: short stacking energy: -135.387
Base-Backbone interact. energy: 0.525
local terms energy: -156.786195
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -36.883
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -40.880
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -402.095347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.095347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.726316 (E_RNA)
where:
Base-Base interactions energy: -265.718
where: short stacking energy: -115.959
Base-Backbone interact. energy: 1.636
local terms energy: -145.645017
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -34.858
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -26.412
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: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -460.053233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.053233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.821726 (E_RNA)
where:
Base-Base interactions energy: -308.074
where: short stacking energy: -140.923
Base-Backbone interact. energy: -0.305
local terms energy: -158.442417
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -38.746
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 6.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -386.794967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.794967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.338012 (E_RNA)
where:
Base-Base interactions energy: -263.141
where: short stacking energy: -109.591
Base-Backbone interact. energy: -0.768
local terms energy: -128.428527
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -33.900
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -27.959
Dist. restrs. and SS energy: 5.543 (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: 3
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -303.000953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.000953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.373360 (E_RNA)
where:
Base-Base interactions energy: -188.153
where: short stacking energy: -83.275
Base-Backbone interact. energy: -0.325
local terms energy: -120.895488
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -19.394
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: 10, replica: 10
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -280.259692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.259692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.236199 (E_RNA)
where:
Base-Base interactions energy: -178.911
where: short stacking energy: -85.733
Base-Backbone interact. energy: 1.526
local terms energy: -108.850887
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -35.776
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -20.154
Dist. restrs. and SS energy: 5.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -585.207959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.342593 (E_RNA)
where:
Base-Base interactions energy: -397.063
where: short stacking energy: -174.393
Base-Backbone interact. energy: -0.110
local terms energy: -195.169107
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -39.516
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -60.583
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -562.128447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.128447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.809747 (E_RNA)
where:
Base-Base interactions energy: -383.320
where: short stacking energy: -165.501
Base-Backbone interact. energy: -0.025
local terms energy: -185.464281
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -37.035
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -28.508
tors. eta vs tors. theta energy: -53.074
Dist. restrs. and SS energy: 6.681 (S_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: -544.449883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.449883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.293142 (E_RNA)
where:
Base-Base interactions energy: -380.434
where: short stacking energy: -162.241
Base-Backbone interact. energy: -0.122
local terms energy: -170.736611
where:
bonds (distance) C4'-P energy: -32.091
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -49.988
Dist. restrs. and SS energy: 6.843 (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: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -486.039356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.039356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.211841 (E_RNA)
where:
Base-Base interactions energy: -327.528
where: short stacking energy: -138.353
Base-Backbone interact. energy: -0.423
local terms energy: -165.261328
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -39.160
Dist. restrs. and SS energy: 7.172 (S_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: 224
Temperature: 1.100000
Total energy: -470.041068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.041068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.065479 (E_RNA)
where:
Base-Base interactions energy: -318.839
where: short stacking energy: -134.205
Base-Backbone interact. energy: -0.211
local terms energy: -156.016047
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -39.191
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -42.564
Dist. restrs. and SS energy: 5.024 (S_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: 224
Temperature: 1.150000
Total energy: -396.381366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.793736 (E_RNA)
where:
Base-Base interactions energy: -253.079
where: short stacking energy: -117.395
Base-Backbone interact. energy: -0.204
local terms energy: -149.510645
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -36.775
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -30.778
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -420.009143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.098269 (E_RNA)
where:
Base-Base interactions energy: -296.533
where: short stacking energy: -106.913
Base-Backbone interact. energy: -0.738
local terms energy: -130.827110
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -26.503
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: -36.402
Dist. restrs. and SS energy: 8.089 (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: 6
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -406.840336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.840336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.375149 (E_RNA)
where:
Base-Base interactions energy: -274.758
where: short stacking energy: -124.043
Base-Backbone interact. energy: -0.989
local terms energy: -138.627627
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -16.045
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 7.535 (S_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: 224
Temperature: 1.300000
Total energy: -279.261709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.261709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.991843 (E_RNA)
where:
Base-Base interactions energy: -159.243
where: short stacking energy: -78.648
Base-Backbone interact. energy: -0.336
local terms energy: -126.413013
where:
bonds (distance) C4'-P energy: -34.963
bonds (distance) P-C4' energy: -24.361
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -27.857
tors. eta vs tors. theta energy: -19.592
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -280.128306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.128306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.705864 (E_RNA)
where:
Base-Base interactions energy: -167.987
where: short stacking energy: -62.782
Base-Backbone interact. energy: -0.372
local terms energy: -119.345960
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -31.103
flat angles C4'-P-C4' energy: -25.351
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -18.721
Dist. restrs. and SS energy: 7.578 (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: 2
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -594.487476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.487476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.954911 (E_RNA)
where:
Base-Base interactions energy: -411.927
where: short stacking energy: -183.062
Base-Backbone interact. energy: -1.081
local terms energy: -188.946818
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -32.546
flat angles C4'-P-C4' energy: -39.519
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -59.590
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -574.090347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.090347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.110354 (E_RNA)
where:
Base-Base interactions energy: -396.925
where: short stacking energy: -162.795
Base-Backbone interact. energy: 0.468
local terms energy: -184.653476
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -36.174
flat angles C4'-P-C4' energy: -38.151
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -54.318
Dist. restrs. and SS energy: 7.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -552.576257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.576257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.388233 (E_RNA)
where:
Base-Base interactions energy: -377.193
where: short stacking energy: -170.959
Base-Backbone interact. energy: 0.656
local terms energy: -182.850838
where:
bonds (distance) C4'-P energy: -33.792
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -54.495
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -500.508760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.451480 (E_RNA)
where:
Base-Base interactions energy: -347.046
where: short stacking energy: -161.631
Base-Backbone interact. energy: -0.010
local terms energy: -160.396071
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 6.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -469.156450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.330899 (E_RNA)
where:
Base-Base interactions energy: -320.735
where: short stacking energy: -146.178
Base-Backbone interact. energy: -0.577
local terms energy: -156.019176
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -39.724
Dist. restrs. and SS energy: 8.174 (S_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: 225
Temperature: 1.150000
Total energy: -422.676880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.676880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.120788 (E_RNA)
where:
Base-Base interactions energy: -287.342
where: short stacking energy: -127.027
Base-Backbone interact. energy: -0.153
local terms energy: -142.625404
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 7.444 (S_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: 225
Temperature: 1.200000
Total energy: -414.790661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.162448 (E_RNA)
where:
Base-Base interactions energy: -276.398
where: short stacking energy: -132.943
Base-Backbone interact. energy: -0.422
local terms energy: -145.342626
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -24.943
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -15.527
tors. eta vs tors. theta energy: -37.199
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -415.747822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.747822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.103324 (E_RNA)
where:
Base-Base interactions energy: -279.175
where: short stacking energy: -141.103
Base-Backbone interact. energy: -0.955
local terms energy: -141.973941
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -41.287
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -284.384019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.657875 (E_RNA)
where:
Base-Base interactions energy: -176.667
where: short stacking energy: -83.574
Base-Backbone interact. energy: -0.218
local terms energy: -114.772373
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -14.715
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -270.933951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.933951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.247158 (E_RNA)
where:
Base-Base interactions energy: -170.867
where: short stacking energy: -81.534
Base-Backbone interact. energy: 1.243
local terms energy: -107.622905
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -23.327
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -17.343
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -585.044492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.044492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.040672 (E_RNA)
where:
Base-Base interactions energy: -406.880
where: short stacking energy: -190.301
Base-Backbone interact. energy: -1.092
local terms energy: -184.068155
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -27.711
tors. eta vs tors. theta energy: -59.346
Dist. restrs. and SS energy: 6.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -570.077245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.077245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.810433 (E_RNA)
where:
Base-Base interactions energy: -396.755
where: short stacking energy: -170.698
Base-Backbone interact. energy: -0.171
local terms energy: -179.884255
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -37.058
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -54.496
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -544.950206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.703548 (E_RNA)
where:
Base-Base interactions energy: -382.549
where: short stacking energy: -171.621
Base-Backbone interact. energy: -1.412
local terms energy: -168.368295
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -38.643
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -49.753
Dist. restrs. and SS energy: 6.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -525.347363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.347363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.881279 (E_RNA)
where:
Base-Base interactions energy: -352.508
where: short stacking energy: -159.638
Base-Backbone interact. energy: -0.927
local terms energy: -179.446420
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -36.765
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -56.167
Dist. restrs. and SS energy: 7.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -425.331060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.331060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.720242 (E_RNA)
where:
Base-Base interactions energy: -276.766
where: short stacking energy: -120.227
Base-Backbone interact. energy: -1.014
local terms energy: -153.940744
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -37.215
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -452.260821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.260821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.013491 (E_RNA)
where:
Base-Base interactions energy: -306.457
where: short stacking energy: -138.696
Base-Backbone interact. energy: -1.165
local terms energy: -152.391755
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -41.669
Dist. restrs. and SS energy: 7.753 (S_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: 226
Temperature: 1.200000
Total energy: -423.257027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.257027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.890709 (E_RNA)
where:
Base-Base interactions energy: -279.811
where: short stacking energy: -134.057
Base-Backbone interact. energy: -0.262
local terms energy: -149.817555
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -33.432
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -38.391
Dist. restrs. and SS energy: 6.634 (S_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: 226
Temperature: 1.250000
Total energy: -415.485947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.604793 (E_RNA)
where:
Base-Base interactions energy: -284.465
where: short stacking energy: -123.230
Base-Backbone interact. energy: -0.145
local terms energy: -138.416357
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -31.145
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -34.472
Dist. restrs. and SS energy: 7.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -288.087610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.087610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.794761 (E_RNA)
where:
Base-Base interactions energy: -186.402
where: short stacking energy: -94.921
Base-Backbone interact. energy: -1.448
local terms energy: -105.945341
where:
bonds (distance) C4'-P energy: -36.444
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -25.711
flat angles P-C4'-P energy: -6.590
tors. eta vs tors. theta energy: -16.020
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -282.573461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.573461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.916853 (E_RNA)
where:
Base-Base interactions energy: -182.365
where: short stacking energy: -76.396
Base-Backbone interact. energy: -0.532
local terms energy: -107.019647
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -9.375
Dist. restrs. and SS energy: 7.343 (S_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: 227
Temperature: 0.900000
Total energy: -576.541157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.334631 (E_RNA)
where:
Base-Base interactions energy: -389.622
where: short stacking energy: -172.265
Base-Backbone interact. energy: -0.321
local terms energy: -193.391699
where:
bonds (distance) C4'-P energy: -35.888
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -39.319
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -57.782
Dist. restrs. and SS energy: 6.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -577.115329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.847060 (E_RNA)
where:
Base-Base interactions energy: -389.502
where: short stacking energy: -171.065
Base-Backbone interact. energy: -0.021
local terms energy: -194.962530
where:
bonds (distance) C4'-P energy: -34.582
bonds (distance) P-C4' energy: -34.515
flat angles C4'-P-C4' energy: -40.446
flat angles P-C4'-P energy: -28.707
tors. eta vs tors. theta energy: -56.712
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -547.523422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.523422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.447379 (E_RNA)
where:
Base-Base interactions energy: -384.107
where: short stacking energy: -158.903
Base-Backbone interact. energy: -0.304
local terms energy: -170.035815
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -35.153
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -541.966702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.966702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.818140 (E_RNA)
where:
Base-Base interactions energy: -373.684
where: short stacking energy: -168.773
Base-Backbone interact. energy: -0.423
local terms energy: -174.711627
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -35.807
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -52.975
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -409.733992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.351033 (E_RNA)
where:
Base-Base interactions energy: -264.996
where: short stacking energy: -126.191
Base-Backbone interact. energy: -0.508
local terms energy: -151.846821
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -34.893
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -33.943
Dist. restrs. and SS energy: 7.617 (S_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: 227
Temperature: 1.150000
Total energy: -454.479840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.479840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.768742 (E_RNA)
where:
Base-Base interactions energy: -311.163
where: short stacking energy: -136.890
Base-Backbone interact. energy: 0.669
local terms energy: -152.098756
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 7.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -422.291978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.630859 (E_RNA)
where:
Base-Base interactions energy: -297.059
where: short stacking energy: -137.406
Base-Backbone interact. energy: -0.136
local terms energy: -133.435839
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -37.967
Dist. restrs. and SS energy: 8.339 (S_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: 227
Temperature: 1.250000
Total energy: -393.090816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.090816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.781197 (E_RNA)
where:
Base-Base interactions energy: -260.481
where: short stacking energy: -104.702
Base-Backbone interact. energy: -0.744
local terms energy: -138.556480
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -22.653
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -30.190
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -302.849544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.849544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.058193 (E_RNA)
where:
Base-Base interactions energy: -186.343
where: short stacking energy: -83.731
Base-Backbone interact. energy: -0.426
local terms energy: -121.289505
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -18.445
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -280.024344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.024344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.842846 (E_RNA)
where:
Base-Base interactions energy: -166.631
where: short stacking energy: -87.049
Base-Backbone interact. energy: -1.064
local terms energy: -119.147151
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -19.647
Dist. restrs. and SS energy: 6.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -583.854768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.854768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.635549 (E_RNA)
where:
Base-Base interactions energy: -412.740
where: short stacking energy: -171.654
Base-Backbone interact. energy: 3.684
local terms energy: -181.579386
where:
bonds (distance) C4'-P energy: -34.952
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -36.827
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -55.146
Dist. restrs. and SS energy: 6.781 (S_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: 228
Temperature: 0.950000
Total energy: -572.498259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.779532 (E_RNA)
where:
Base-Base interactions energy: -398.800
where: short stacking energy: -172.551
Base-Backbone interact. energy: -0.757
local terms energy: -180.221968
where:
bonds (distance) C4'-P energy: -33.948
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -532.274091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.744285 (E_RNA)
where:
Base-Base interactions energy: -354.739
where: short stacking energy: -147.093
Base-Backbone interact. energy: -1.064
local terms energy: -183.941345
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -37.797
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 7.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -535.725572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.725572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.929459 (E_RNA)
where:
Base-Base interactions energy: -372.683
where: short stacking energy: -148.829
Base-Backbone interact. energy: -0.174
local terms energy: -169.531275
where:
bonds (distance) C4'-P energy: -31.465
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -35.752
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -455.142852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.142852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.195939 (E_RNA)
where:
Base-Base interactions energy: -312.125
where: short stacking energy: -138.261
Base-Backbone interact. energy: -1.017
local terms energy: -149.054325
where:
bonds (distance) C4'-P energy: -34.318
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -34.296
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -429.162102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.162102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.077962 (E_RNA)
where:
Base-Base interactions energy: -282.837
where: short stacking energy: -121.656
Base-Backbone interact. energy: -0.392
local terms energy: -150.849624
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -28.479
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -429.776995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.776995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.555128 (E_RNA)
where:
Base-Base interactions energy: -283.585
where: short stacking energy: -137.499
Base-Backbone interact. energy: -0.027
local terms energy: -150.942568
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -44.844
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: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -396.408716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.408716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.502699 (E_RNA)
where:
Base-Base interactions energy: -265.138
where: short stacking energy: -107.400
Base-Backbone interact. energy: -0.505
local terms energy: -140.589510
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -28.457
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.730 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -317.983572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.983572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.788473 (E_RNA)
where:
Base-Base interactions energy: -204.720
where: short stacking energy: -87.446
Base-Backbone interact. energy: 0.093
local terms energy: -122.160667
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -31.163
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 8.805 (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: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -254.714204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.186599 (E_RNA)
where:
Base-Base interactions energy: -160.254
where: short stacking energy: -68.763
Base-Backbone interact. energy: -1.292
local terms energy: -98.640610
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -5.942
tors. eta vs tors. theta energy: -5.458
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -567.392920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.261525 (E_RNA)
where:
Base-Base interactions energy: -392.406
where: short stacking energy: -166.760
Base-Backbone interact. energy: -0.240
local terms energy: -182.521409
where:
bonds (distance) C4'-P energy: -35.142
bonds (distance) P-C4' energy: -35.278
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -56.402
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -570.611828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.611828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.568115 (E_RNA)
where:
Base-Base interactions energy: -395.586
where: short stacking energy: -176.141
Base-Backbone interact. energy: -0.752
local terms energy: -181.229648
where:
bonds (distance) C4'-P energy: -36.467
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -37.485
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -54.984
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -528.213738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.534107 (E_RNA)
where:
Base-Base interactions energy: -362.152
where: short stacking energy: -156.082
Base-Backbone interact. energy: -0.298
local terms energy: -173.083949
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -50.525
Dist. restrs. and SS energy: 7.320 (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: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -524.006011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.006011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.151203 (E_RNA)
where:
Base-Base interactions energy: -360.504
where: short stacking energy: -159.806
Base-Backbone interact. energy: -0.041
local terms energy: -169.606544
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -31.097
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -51.589
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -461.546439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.546439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.181849 (E_RNA)
where:
Base-Base interactions energy: -321.605
where: short stacking energy: -131.265
Base-Backbone interact. energy: -0.609
local terms energy: -145.967682
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -34.355
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 6.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -431.038605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.038605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.207393 (E_RNA)
where:
Base-Base interactions energy: -287.331
where: short stacking energy: -119.936
Base-Backbone interact. energy: -0.815
local terms energy: -149.061014
where:
bonds (distance) C4'-P energy: -34.847
bonds (distance) P-C4' energy: -34.456
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -34.825
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -412.347656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.347656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.421060 (E_RNA)
where:
Base-Base interactions energy: -278.436
where: short stacking energy: -134.627
Base-Backbone interact. energy: 0.010
local terms energy: -139.995477
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -26.480
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -41.716
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -420.839122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.839122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.186267 (E_RNA)
where:
Base-Base interactions energy: -291.515
where: short stacking energy: -122.290
Base-Backbone interact. energy: -0.383
local terms energy: -135.287840
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -38.730
flat angles C4'-P-C4' energy: -24.342
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -26.155
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -317.722709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.863600 (E_RNA)
where:
Base-Base interactions energy: -198.249
where: short stacking energy: -91.612
Base-Backbone interact. energy: -0.502
local terms energy: -126.112969
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -23.061
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 7.141 (S_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: 229
Temperature: 1.350000
Total energy: -228.068162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.068162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.567530 (E_RNA)
where:
Base-Base interactions energy: -129.420
where: short stacking energy: -58.213
Base-Backbone interact. energy: -0.424
local terms energy: -106.803520
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -9.623
tors. eta vs tors. theta energy: -14.869
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -565.724112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.299459 (E_RNA)
where:
Base-Base interactions energy: -393.683
where: short stacking energy: -177.593
Base-Backbone interact. energy: -0.369
local terms energy: -179.246893
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -28.849
tors. eta vs tors. theta energy: -53.781
Dist. restrs. and SS energy: 7.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -547.485117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.485117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.657335 (E_RNA)
where:
Base-Base interactions energy: -381.553
where: short stacking energy: -160.214
Base-Backbone interact. energy: -0.043
local terms energy: -173.060608
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -30.395
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -52.014
Dist. restrs. and SS energy: 7.172 (S_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: 230
Temperature: 1.000000
Total energy: -542.375096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.375096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.504810 (E_RNA)
where:
Base-Base interactions energy: -377.031
where: short stacking energy: -175.167
Base-Backbone interact. energy: -0.627
local terms energy: -171.846632
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -37.557
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -54.149
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -524.761727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.715777 (E_RNA)
where:
Base-Base interactions energy: -361.869
where: short stacking energy: -145.285
Base-Backbone interact. energy: -0.475
local terms energy: -170.372206
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -52.714
Dist. restrs. and SS energy: 7.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -447.925350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.607207 (E_RNA)
where:
Base-Base interactions energy: -305.153
where: short stacking energy: -140.710
Base-Backbone interact. energy: -0.232
local terms energy: -149.222512
where:
bonds (distance) C4'-P energy: -20.889
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -27.339
tors. eta vs tors. theta energy: -36.432
Dist. restrs. and SS energy: 6.682 (S_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: 230
Temperature: 1.150000
Total energy: -419.655737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.655737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.096810 (E_RNA)
where:
Base-Base interactions energy: -279.453
where: short stacking energy: -123.131
Base-Backbone interact. energy: -0.080
local terms energy: -146.563336
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -34.914
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -390.479232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.544406 (E_RNA)
where:
Base-Base interactions energy: -262.842
where: short stacking energy: -128.283
Base-Backbone interact. energy: -0.250
local terms energy: -133.452102
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -37.215
Dist. restrs. and SS energy: 6.065 (S_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: 230
Temperature: 1.250000
Total energy: -424.217272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.217272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.195167 (E_RNA)
where:
Base-Base interactions energy: -284.384
where: short stacking energy: -127.695
Base-Backbone interact. energy: -0.377
local terms energy: -146.434717
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -29.192
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -340.429359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.429359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.616819 (E_RNA)
where:
Base-Base interactions energy: -219.867
where: short stacking energy: -104.180
Base-Backbone interact. energy: -0.295
local terms energy: -126.455449
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -26.597
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -254.219690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.219690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.601466 (E_RNA)
where:
Base-Base interactions energy: -159.838
where: short stacking energy: -90.830
Base-Backbone interact. energy: -0.764
local terms energy: -99.999300
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -26.117
flat angles P-C4'-P energy: -5.171
tors. eta vs tors. theta energy: -17.848
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -594.846982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.846982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.195343 (E_RNA)
where:
Base-Base interactions energy: -405.031
where: short stacking energy: -177.217
Base-Backbone interact. energy: -0.508
local terms energy: -196.655953
where:
bonds (distance) C4'-P energy: -32.946
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -33.159
tors. eta vs tors. theta energy: -58.406
Dist. restrs. and SS energy: 7.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -560.764125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.764125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.763556 (E_RNA)
where:
Base-Base interactions energy: -389.602
where: short stacking energy: -173.800
Base-Backbone interact. energy: -0.945
local terms energy: -176.216224
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -55.269
Dist. restrs. and SS energy: 5.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -536.770121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.758665 (E_RNA)
where:
Base-Base interactions energy: -372.012
where: short stacking energy: -170.205
Base-Backbone interact. energy: 0.074
local terms energy: -172.820624
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -58.012
Dist. restrs. and SS energy: 7.989 (S_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: 231
Temperature: 1.050000
Total energy: -493.760945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.760945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.844767 (E_RNA)
where:
Base-Base interactions energy: -338.250
where: short stacking energy: -143.849
Base-Backbone interact. energy: -0.027
local terms energy: -162.567813
where:
bonds (distance) C4'-P energy: -34.792
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -36.693
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -481.553544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.553544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.116367 (E_RNA)
where:
Base-Base interactions energy: -325.409
where: short stacking energy: -141.672
Base-Backbone interact. energy: -2.080
local terms energy: -161.627925
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -40.013
Dist. restrs. and SS energy: 7.563 (S_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: -410.804770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.804770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.559120 (E_RNA)
where:
Base-Base interactions energy: -283.840
where: short stacking energy: -120.316
Base-Backbone interact. energy: -1.094
local terms energy: -131.624605
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -28.660
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -411.611876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.611876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.461671 (E_RNA)
where:
Base-Base interactions energy: -270.066
where: short stacking energy: -122.871
Base-Backbone interact. energy: -0.208
local terms energy: -150.187776
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -41.292
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -410.428708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.428708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.418401 (E_RNA)
where:
Base-Base interactions energy: -278.357
where: short stacking energy: -115.785
Base-Backbone interact. energy: -0.738
local terms energy: -137.323742
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -33.056
Dist. restrs. and SS energy: 5.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -348.009730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.009730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.090753 (E_RNA)
where:
Base-Base interactions energy: -222.698
where: short stacking energy: -92.541
Base-Backbone interact. energy: 0.142
local terms energy: -131.534779
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -22.884
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -266.311231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.426581 (E_RNA)
where:
Base-Base interactions energy: -165.139
where: short stacking energy: -82.106
Base-Backbone interact. energy: 0.541
local terms energy: -107.828886
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -13.819
tors. eta vs tors. theta energy: -21.417
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -578.124199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.124199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.713629 (E_RNA)
where:
Base-Base interactions energy: -402.070
where: short stacking energy: -181.629
Base-Backbone interact. energy: -2.018
local terms energy: -182.625105
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -28.515
tors. eta vs tors. theta energy: -57.423
Dist. restrs. and SS energy: 8.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -567.345694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.345694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.698163 (E_RNA)
where:
Base-Base interactions energy: -384.637
where: short stacking energy: -160.455
Base-Backbone interact. energy: -0.021
local terms energy: -189.040421
where:
bonds (distance) C4'-P energy: -35.777
bonds (distance) P-C4' energy: -37.744
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -53.452
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -541.110578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.110578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.166509 (E_RNA)
where:
Base-Base interactions energy: -366.002
where: short stacking energy: -165.267
Base-Backbone interact. energy: -0.034
local terms energy: -181.130823
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -40.717
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -56.891
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -499.978295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.000176 (E_RNA)
where:
Base-Base interactions energy: -350.697
where: short stacking energy: -150.733
Base-Backbone interact. energy: -0.337
local terms energy: -155.966222
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -41.151
Dist. restrs. and SS energy: 7.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -424.155588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.155588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.244010 (E_RNA)
where:
Base-Base interactions energy: -270.583
where: short stacking energy: -129.293
Base-Backbone interact. energy: -0.326
local terms energy: -160.334977
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 7.088 (S_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: 232
Temperature: 1.150000
Total energy: -435.395796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.395796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.512288 (E_RNA)
where:
Base-Base interactions energy: -283.165
where: short stacking energy: -125.325
Base-Backbone interact. energy: -0.230
local terms energy: -159.117410
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -38.846
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -32.232
Dist. restrs. and SS energy: 7.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -422.645564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.645564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.610432 (E_RNA)
where:
Base-Base interactions energy: -305.468
where: short stacking energy: -127.210
Base-Backbone interact. energy: -0.224
local terms energy: -122.917666
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -21.767
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -33.335
Dist. restrs. and SS energy: 5.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -397.559101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.559101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.216757 (E_RNA)
where:
Base-Base interactions energy: -257.815
where: short stacking energy: -114.780
Base-Backbone interact. energy: -0.274
local terms energy: -145.127790
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -29.465
Dist. restrs. and SS energy: 5.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -298.733278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.733278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.491359 (E_RNA)
where:
Base-Base interactions energy: -184.258
where: short stacking energy: -76.355
Base-Backbone interact. energy: -1.026
local terms energy: -120.206775
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -20.109
Dist. restrs. and SS energy: 6.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -289.411807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.411807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.394420 (E_RNA)
where:
Base-Base interactions energy: -180.823
where: short stacking energy: -72.417
Base-Backbone interact. energy: -1.185
local terms energy: -113.386601
where:
bonds (distance) C4'-P energy: -33.442
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -24.067
flat angles P-C4'-P energy: -11.513
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -585.349596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.217603 (E_RNA)
where:
Base-Base interactions energy: -391.719
where: short stacking energy: -175.506
Base-Backbone interact. energy: -0.081
local terms energy: -201.416658
where:
bonds (distance) C4'-P energy: -39.319
bonds (distance) P-C4' energy: -41.067
flat angles C4'-P-C4' energy: -39.234
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -58.634
Dist. restrs. and SS energy: 7.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -556.249976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.249976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.021972 (E_RNA)
where:
Base-Base interactions energy: -369.811
where: short stacking energy: -157.884
Base-Backbone interact. energy: -0.612
local terms energy: -191.599680
where:
bonds (distance) C4'-P energy: -34.383
bonds (distance) P-C4' energy: -34.797
flat angles C4'-P-C4' energy: -40.437
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -56.112
Dist. restrs. and SS energy: 5.772 (S_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: 233
Temperature: 1.000000
Total energy: -556.904981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.714078 (E_RNA)
where:
Base-Base interactions energy: -389.265
where: short stacking energy: -170.046
Base-Backbone interact. energy: -0.270
local terms energy: -175.235656
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -37.326
flat angles C4'-P-C4' energy: -37.586
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -510.117598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.117598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.700518 (E_RNA)
where:
Base-Base interactions energy: -359.015
where: short stacking energy: -158.843
Base-Backbone interact. energy: -0.007
local terms energy: -157.678811
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -52.495
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -438.062224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.062224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.230009 (E_RNA)
where:
Base-Base interactions energy: -276.393
where: short stacking energy: -139.982
Base-Backbone interact. energy: -1.275
local terms energy: -168.561092
where:
bonds (distance) C4'-P energy: -36.165
bonds (distance) P-C4' energy: -36.525
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -28.926
tors. eta vs tors. theta energy: -37.851
Dist. restrs. and SS energy: 8.168 (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: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -440.817671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.817671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.576779 (E_RNA)
where:
Base-Base interactions energy: -303.041
where: short stacking energy: -130.051
Base-Backbone interact. energy: -0.780
local terms energy: -143.755843
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -23.823
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -41.490
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -420.510256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.510256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.913202 (E_RNA)
where:
Base-Base interactions energy: -283.254
where: short stacking energy: -123.739
Base-Backbone interact. energy: -0.032
local terms energy: -143.760664
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -32.713
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -402.926133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.357870 (E_RNA)
where:
Base-Base interactions energy: -260.405
where: short stacking energy: -117.809
Base-Backbone interact. energy: 0.049
local terms energy: -149.001863
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -38.709
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -325.910108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.319145 (E_RNA)
where:
Base-Base interactions energy: -201.985
where: short stacking energy: -87.171
Base-Backbone interact. energy: -0.680
local terms energy: -129.653722
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -24.140
Dist. restrs. and SS energy: 6.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -268.711627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.923526 (E_RNA)
where:
Base-Base interactions energy: -152.780
where: short stacking energy: -86.383
Base-Backbone interact. energy: -0.470
local terms energy: -120.673915
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -31.566
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -20.966
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -565.393492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.393492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.990977 (E_RNA)
where:
Base-Base interactions energy: -388.210
where: short stacking energy: -176.154
Base-Backbone interact. energy: -0.241
local terms energy: -184.330980
where:
bonds (distance) C4'-P energy: -34.461
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -41.433
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -56.056
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -561.697276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.697276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.679201 (E_RNA)
where:
Base-Base interactions energy: -389.327
where: short stacking energy: -182.730
Base-Backbone interact. energy: -0.768
local terms energy: -179.583420
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -60.410
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -559.080762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.080762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.403019 (E_RNA)
where:
Base-Base interactions energy: -387.628
where: short stacking energy: -175.901
Base-Backbone interact. energy: 0.217
local terms energy: -177.992211
where:
bonds (distance) C4'-P energy: -28.944
bonds (distance) P-C4' energy: -34.475
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -52.429
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -496.440462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.440462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.202410 (E_RNA)
where:
Base-Base interactions energy: -332.199
where: short stacking energy: -134.411
Base-Backbone interact. energy: -0.024
local terms energy: -170.980200
where:
bonds (distance) C4'-P energy: -36.527
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -451.772197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.772197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.349992 (E_RNA)
where:
Base-Base interactions energy: -307.900
where: short stacking energy: -133.776
Base-Backbone interact. energy: -0.282
local terms energy: -150.167876
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -38.326
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -416.144500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.144500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.529928 (E_RNA)
where:
Base-Base interactions energy: -273.550
where: short stacking energy: -119.111
Base-Backbone interact. energy: -0.094
local terms energy: -148.885850
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -28.353
tors. eta vs tors. theta energy: -33.680
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -411.840642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.840642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.089496 (E_RNA)
where:
Base-Base interactions energy: -263.246
where: short stacking energy: -133.165
Base-Backbone interact. energy: 1.429
local terms energy: -157.272419
where:
bonds (distance) C4'-P energy: -33.715
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 7.249 (S_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: 234
Temperature: 1.250000
Total energy: -399.785559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.785559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.306440 (E_RNA)
where:
Base-Base interactions energy: -264.337
where: short stacking energy: -111.373
Base-Backbone interact. energy: -0.475
local terms energy: -142.165692
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -34.068
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -363.099285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.099285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.564605 (E_RNA)
where:
Base-Base interactions energy: -224.891
where: short stacking energy: -105.418
Base-Backbone interact. energy: -1.359
local terms energy: -143.314383
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -35.818
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -24.719
Dist. restrs. and SS energy: 6.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -262.436661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.436661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.952220 (E_RNA)
where:
Base-Base interactions energy: -166.670
where: short stacking energy: -79.810
Base-Backbone interact. energy: -0.587
local terms energy: -101.695410
where:
bonds (distance) C4'-P energy: -11.852
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -12.328
tors. eta vs tors. theta energy: -15.238
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -562.164317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.925403 (E_RNA)
where:
Base-Base interactions energy: -381.501
where: short stacking energy: -173.167
Base-Backbone interact. energy: -0.916
local terms energy: -186.508203
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -35.833
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -55.692
Dist. restrs. and SS energy: 6.761 (S_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: 235
Temperature: 0.950000
Total energy: -575.424324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.424324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.383162 (E_RNA)
where:
Base-Base interactions energy: -390.917
where: short stacking energy: -172.853
Base-Backbone interact. energy: -0.195
local terms energy: -190.271484
where:
bonds (distance) C4'-P energy: -35.274
bonds (distance) P-C4' energy: -35.107
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -57.641
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -558.194700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.514648 (E_RNA)
where:
Base-Base interactions energy: -376.090
where: short stacking energy: -172.841
Base-Backbone interact. energy: -0.014
local terms energy: -189.801999
where:
bonds (distance) C4'-P energy: -36.941
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -59.545
Dist. restrs. and SS energy: 7.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -478.370102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.889322 (E_RNA)
where:
Base-Base interactions energy: -331.516
where: short stacking energy: -146.810
Base-Backbone interact. energy: 1.446
local terms energy: -154.819283
where:
bonds (distance) C4'-P energy: -32.850
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -38.800
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -493.544851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.615057 (E_RNA)
where:
Base-Base interactions energy: -330.488
where: short stacking energy: -156.009
Base-Backbone interact. energy: -0.007
local terms energy: -169.119511
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -406.337752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.337752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.743574 (E_RNA)
where:
Base-Base interactions energy: -280.120
where: short stacking energy: -128.531
Base-Backbone interact. energy: 3.070
local terms energy: -135.693930
where:
bonds (distance) C4'-P energy: -33.837
bonds (distance) P-C4' energy: -23.418
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -26.173
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -391.891091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.891091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.521162 (E_RNA)
where:
Base-Base interactions energy: -249.826
where: short stacking energy: -106.791
Base-Backbone interact. energy: -1.046
local terms energy: -147.648831
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -29.260
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -354.242462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.980472 (E_RNA)
where:
Base-Base interactions energy: -216.373
where: short stacking energy: -103.094
Base-Backbone interact. energy: -0.634
local terms energy: -143.471189
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -35.576
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -28.514
Dist. restrs. and SS energy: 5.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -376.528409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.137738 (E_RNA)
where:
Base-Base interactions energy: -247.878
where: short stacking energy: -106.983
Base-Backbone interact. energy: -0.761
local terms energy: -134.499107
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -269.175119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.175119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.762455 (E_RNA)
where:
Base-Base interactions energy: -147.956
where: short stacking energy: -69.412
Base-Backbone interact. energy: -0.517
local terms energy: -128.749650
where:
bonds (distance) C4'-P energy: -33.351
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -17.330
Dist. restrs. and SS energy: 7.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -556.103239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.103239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.240737 (E_RNA)
where:
Base-Base interactions energy: -371.399
where: short stacking energy: -165.274
Base-Backbone interact. energy: 1.480
local terms energy: -193.514703
where:
bonds (distance) C4'-P energy: -34.630
bonds (distance) P-C4' energy: -36.020
flat angles C4'-P-C4' energy: -39.438
flat angles P-C4'-P energy: -28.051
tors. eta vs tors. theta energy: -55.376
Dist. restrs. and SS energy: 7.137 (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: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -574.308723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.308723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.578920 (E_RNA)
where:
Base-Base interactions energy: -398.477
where: short stacking energy: -179.801
Base-Backbone interact. energy: -0.071
local terms energy: -182.031215
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -35.321
flat angles C4'-P-C4' energy: -38.782
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -55.450
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -550.364825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.364825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.800938 (E_RNA)
where:
Base-Base interactions energy: -361.674
where: short stacking energy: -166.427
Base-Backbone interact. energy: -0.002
local terms energy: -195.124753
where:
bonds (distance) C4'-P energy: -35.201
bonds (distance) P-C4' energy: -37.777
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -30.294
tors. eta vs tors. theta energy: -56.826
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -474.288078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.288078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.167507 (E_RNA)
where:
Base-Base interactions energy: -317.432
where: short stacking energy: -139.644
Base-Backbone interact. energy: -0.446
local terms energy: -163.289309
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -40.798
Dist. restrs. and SS energy: 6.879 (S_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: 236
Temperature: 1.100000
Total energy: -506.463960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.465328 (E_RNA)
where:
Base-Base interactions energy: -340.354
where: short stacking energy: -144.326
Base-Backbone interact. energy: 1.399
local terms energy: -173.510266
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -40.887
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -403.811500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.811500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.603306 (E_RNA)
where:
Base-Base interactions energy: -262.701
where: short stacking energy: -127.756
Base-Backbone interact. energy: -0.216
local terms energy: -148.686164
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -34.755
Dist. restrs. and SS energy: 7.792 (S_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: 236
Temperature: 1.200000
Total energy: -405.027107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.027107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.716637 (E_RNA)
where:
Base-Base interactions energy: -268.715
where: short stacking energy: -125.982
Base-Backbone interact. energy: -0.163
local terms energy: -142.837970
where:
bonds (distance) C4'-P energy: -34.965
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -31.224
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -348.591416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.591416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.145379 (E_RNA)
where:
Base-Base interactions energy: -237.918
where: short stacking energy: -108.938
Base-Backbone interact. energy: -0.226
local terms energy: -116.001679
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -18.682
Dist. restrs. and SS energy: 5.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -362.315588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.315588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.965965 (E_RNA)
where:
Base-Base interactions energy: -236.971
where: short stacking energy: -110.955
Base-Backbone interact. energy: -0.118
local terms energy: -132.877001
where:
bonds (distance) C4'-P energy: -33.386
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -28.615
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -267.759381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.023866 (E_RNA)
where:
Base-Base interactions energy: -157.236
where: short stacking energy: -77.888
Base-Backbone interact. energy: -0.667
local terms energy: -116.121041
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -7.912
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -574.388121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.388121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.874823 (E_RNA)
where:
Base-Base interactions energy: -392.665
where: short stacking energy: -176.880
Base-Backbone interact. energy: -0.227
local terms energy: -188.233992
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -35.926
flat angles C4'-P-C4' energy: -37.662
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -57.117
Dist. restrs. and SS energy: 6.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -580.044480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.044480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.772249 (E_RNA)
where:
Base-Base interactions energy: -405.063
where: short stacking energy: -183.980
Base-Backbone interact. energy: -0.018
local terms energy: -182.690312
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -37.224
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -28.627
tors. eta vs tors. theta energy: -51.240
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -550.420559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.420559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.358869 (E_RNA)
where:
Base-Base interactions energy: -369.560
where: short stacking energy: -159.165
Base-Backbone interact. energy: -0.119
local terms energy: -188.679458
where:
bonds (distance) C4'-P energy: -36.976
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -27.504
tors. eta vs tors. theta energy: -49.963
Dist. restrs. and SS energy: 7.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -503.932751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.738229 (E_RNA)
where:
Base-Base interactions energy: -345.214
where: short stacking energy: -149.125
Base-Backbone interact. energy: -0.101
local terms energy: -165.423993
where:
bonds (distance) C4'-P energy: -38.992
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 6.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -464.006643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.006643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.063685 (E_RNA)
where:
Base-Base interactions energy: -314.610
where: short stacking energy: -144.647
Base-Backbone interact. energy: -0.109
local terms energy: -155.345274
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -34.401
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -41.879
Dist. restrs. and SS energy: 6.057 (S_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: 237
Temperature: 1.150000
Total energy: -433.632380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.632380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.563297 (E_RNA)
where:
Base-Base interactions energy: -286.035
where: short stacking energy: -123.142
Base-Backbone interact. energy: -0.082
local terms energy: -153.446944
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -36.811
Dist. restrs. and SS energy: 5.931 (S_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: 237
Temperature: 1.200000
Total energy: -405.806563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.873974 (E_RNA)
where:
Base-Base interactions energy: -263.876
where: short stacking energy: -124.697
Base-Backbone interact. energy: -0.186
local terms energy: -147.811861
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 6.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -369.275167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.275167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.391644 (E_RNA)
where:
Base-Base interactions energy: -245.610
where: short stacking energy: -108.105
Base-Backbone interact. energy: -0.989
local terms energy: -129.792412
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -24.285
Dist. restrs. and SS energy: 7.116 (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: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -375.898574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.898574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.468227 (E_RNA)
where:
Base-Base interactions energy: -250.717
where: short stacking energy: -110.617
Base-Backbone interact. energy: -1.100
local terms energy: -130.651776
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -27.306
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -245.124551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.124551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.474270 (E_RNA)
where:
Base-Base interactions energy: -139.770
where: short stacking energy: -71.198
Base-Backbone interact. energy: -0.285
local terms energy: -111.418496
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -10.418
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -590.274964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.905286 (E_RNA)
where:
Base-Base interactions energy: -399.511
where: short stacking energy: -184.103
Base-Backbone interact. energy: -0.003
local terms energy: -197.613450
where:
bonds (distance) C4'-P energy: -36.031
bonds (distance) P-C4' energy: -35.978
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -29.282
tors. eta vs tors. theta energy: -59.925
Dist. restrs. and SS energy: 6.630 (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: 2
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -553.588548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.588548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.008020 (E_RNA)
where:
Base-Base interactions energy: -382.487
where: short stacking energy: -161.856
Base-Backbone interact. energy: -0.142
local terms energy: -177.378880
where:
bonds (distance) C4'-P energy: -35.139
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -50.361
Dist. restrs. and SS energy: 6.419 (S_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: 238
Temperature: 1.000000
Total energy: -559.659736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.307308 (E_RNA)
where:
Base-Base interactions energy: -383.542
where: short stacking energy: -168.843
Base-Backbone interact. energy: -0.224
local terms energy: -182.541068
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -55.997
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -506.378793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.378793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.662092 (E_RNA)
where:
Base-Base interactions energy: -344.703
where: short stacking energy: -152.004
Base-Backbone interact. energy: -0.742
local terms energy: -167.323647
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -506.910064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.910064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.372863 (E_RNA)
where:
Base-Base interactions energy: -352.531
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.066
local terms energy: -159.776104
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -22.034
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -49.549
Dist. restrs. and SS energy: 5.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -438.037409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.037409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.125131 (E_RNA)
where:
Base-Base interactions energy: -278.332
where: short stacking energy: -133.825
Base-Backbone interact. energy: -0.907
local terms energy: -166.056288
where:
bonds (distance) C4'-P energy: -34.086
bonds (distance) P-C4' energy: -32.874
flat angles C4'-P-C4' energy: -35.724
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -39.885
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -415.430654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.430654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.513669 (E_RNA)
where:
Base-Base interactions energy: -269.565
where: short stacking energy: -121.854
Base-Backbone interact. energy: 0.385
local terms energy: -152.981253
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -31.207
flat angles C4'-P-C4' energy: -36.365
flat angles P-C4'-P energy: -16.297
tors. eta vs tors. theta energy: -36.801
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -380.370448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.370448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.582694 (E_RNA)
where:
Base-Base interactions energy: -239.164
where: short stacking energy: -109.233
Base-Backbone interact. energy: 1.499
local terms energy: -148.918037
where:
bonds (distance) C4'-P energy: -32.632
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -26.311
Dist. restrs. and SS energy: 6.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -360.896561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.896561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.827802 (E_RNA)
where:
Base-Base interactions energy: -254.066
where: short stacking energy: -127.045
Base-Backbone interact. energy: 0.735
local terms energy: -114.497275
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -28.309
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -245.542741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.542741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.655329 (E_RNA)
where:
Base-Base interactions energy: -142.568
where: short stacking energy: -73.475
Base-Backbone interact. energy: -0.261
local terms energy: -109.826047
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -15.497
Dist. restrs. and SS energy: 7.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -576.903421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.903421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.262940 (E_RNA)
where:
Base-Base interactions energy: -387.091
where: short stacking energy: -176.381
Base-Backbone interact. energy: -0.631
local terms energy: -195.801331
where:
bonds (distance) C4'-P energy: -33.732
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -40.820
flat angles P-C4'-P energy: -32.259
tors. eta vs tors. theta energy: -57.846
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -553.669031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.669031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.266481 (E_RNA)
where:
Base-Base interactions energy: -391.919
where: short stacking energy: -163.587
Base-Backbone interact. energy: -0.954
local terms energy: -167.393334
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -50.900
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -562.929554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.929554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.618983 (E_RNA)
where:
Base-Base interactions energy: -391.539
where: short stacking energy: -181.984
Base-Backbone interact. energy: -0.002
local terms energy: -177.138071
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -38.179
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -56.060
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -511.921050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.921050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.650297 (E_RNA)
where:
Base-Base interactions energy: -365.427
where: short stacking energy: -136.659
Base-Backbone interact. energy: -0.199
local terms energy: -152.024419
where:
bonds (distance) C4'-P energy: -22.084
bonds (distance) P-C4' energy: -34.645
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -36.032
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -503.579067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.579067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.805221 (E_RNA)
where:
Base-Base interactions energy: -350.904
where: short stacking energy: -161.928
Base-Backbone interact. energy: -0.146
local terms energy: -159.754904
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -35.505
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -428.155424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.155424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.795506 (E_RNA)
where:
Base-Base interactions energy: -281.709
where: short stacking energy: -130.373
Base-Backbone interact. energy: -1.687
local terms energy: -152.399576
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -37.635
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -40.176
Dist. restrs. and SS energy: 7.640 (S_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: 239
Temperature: 1.200000
Total energy: -413.918895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.170729 (E_RNA)
where:
Base-Base interactions energy: -272.872
where: short stacking energy: -113.469
Base-Backbone interact. energy: -0.277
local terms energy: -147.021526
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -414.150477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.150477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.174875 (E_RNA)
where:
Base-Base interactions energy: -291.637
where: short stacking energy: -132.748
Base-Backbone interact. energy: -0.419
local terms energy: -128.367395
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -25.197
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -336.084068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.084068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.982173 (E_RNA)
where:
Base-Base interactions energy: -217.789
where: short stacking energy: -95.421
Base-Backbone interact. energy: -0.510
local terms energy: -124.683768
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -26.299
tors. eta vs tors. theta energy: -25.243
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -285.924677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.924677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.850844 (E_RNA)
where:
Base-Base interactions energy: -182.502
where: short stacking energy: -105.070
Base-Backbone interact. energy: -1.918
local terms energy: -109.430089
where:
bonds (distance) C4'-P energy: -13.752
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -23.866
Dist. restrs. and SS energy: 7.926 (S_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: 240
Temperature: 0.900000
Total energy: -588.521656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.521656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.283794 (E_RNA)
where:
Base-Base interactions energy: -415.079
where: short stacking energy: -180.252
Base-Backbone interact. energy: -0.095
local terms energy: -180.109789
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -55.854
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -564.983464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.983464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.990517 (E_RNA)
where:
Base-Base interactions energy: -392.677
where: short stacking energy: -171.174
Base-Backbone interact. energy: 0.351
local terms energy: -179.636828
where:
bonds (distance) C4'-P energy: -32.188
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -37.288
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -54.589
Dist. restrs. and SS energy: 6.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -554.940074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.940074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.852290 (E_RNA)
where:
Base-Base interactions energy: -388.407
where: short stacking energy: -171.582
Base-Backbone interact. energy: -0.763
local terms energy: -172.682351
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -54.603
Dist. restrs. and SS energy: 6.912 (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: 6
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -497.408865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.599149 (E_RNA)
where:
Base-Base interactions energy: -345.613
where: short stacking energy: -147.995
Base-Backbone interact. energy: -0.205
local terms energy: -157.781732
where:
bonds (distance) C4'-P energy: -19.821
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -37.468
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -429.028386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.028386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.368957 (E_RNA)
where:
Base-Base interactions energy: -283.152
where: short stacking energy: -129.818
Base-Backbone interact. energy: -0.318
local terms energy: -151.898884
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -35.568
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -31.874
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -480.806065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.747147 (E_RNA)
where:
Base-Base interactions energy: -341.064
where: short stacking energy: -139.143
Base-Backbone interact. energy: -0.257
local terms energy: -147.426294
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -33.336
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 7.941 (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: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -386.887276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.630250 (E_RNA)
where:
Base-Base interactions energy: -251.351
where: short stacking energy: -112.109
Base-Backbone interact. energy: 0.598
local terms energy: -142.877607
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -35.632
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -33.058
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -425.312328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.291388 (E_RNA)
where:
Base-Base interactions energy: -281.438
where: short stacking energy: -120.933
Base-Backbone interact. energy: 0.581
local terms energy: -151.433922
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -38.253
Dist. restrs. and SS energy: 6.979 (S_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: 240
Temperature: 1.300000
Total energy: -282.078031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.078031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.680815 (E_RNA)
where:
Base-Base interactions energy: -172.608
where: short stacking energy: -82.874
Base-Backbone interact. energy: 2.490
local terms energy: -117.563046
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -8.879
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -318.354052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.354052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.949728 (E_RNA)
where:
Base-Base interactions energy: -208.743
where: short stacking energy: -101.464
Base-Backbone interact. energy: -0.524
local terms energy: -115.682873
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -27.891
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -573.561455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.561455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.424946 (E_RNA)
where:
Base-Base interactions energy: -396.536
where: short stacking energy: -177.001
Base-Backbone interact. energy: -0.108
local terms energy: -184.765796
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -34.824
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -55.262
Dist. restrs. and SS energy: 6.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -557.993687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.993687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.474208 (E_RNA)
where:
Base-Base interactions energy: -377.076
where: short stacking energy: -162.289
Base-Backbone interact. energy: -0.019
local terms energy: -187.379363
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -28.623
tors. eta vs tors. theta energy: -56.895
Dist. restrs. and SS energy: 6.481 (S_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: 241
Temperature: 1.000000
Total energy: -555.779491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.779491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.447949 (E_RNA)
where:
Base-Base interactions energy: -380.511
where: short stacking energy: -173.915
Base-Backbone interact. energy: -0.034
local terms energy: -182.983278
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -37.406
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -54.964
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -502.428678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.428678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.301094 (E_RNA)
where:
Base-Base interactions energy: -359.374
where: short stacking energy: -145.976
Base-Backbone interact. energy: -0.961
local terms energy: -150.966454
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -32.892
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 8.872 (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: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -415.218871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.685496 (E_RNA)
where:
Base-Base interactions energy: -271.568
where: short stacking energy: -127.765
Base-Backbone interact. energy: -1.309
local terms energy: -149.808261
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -37.364
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -35.117
Dist. restrs. and SS energy: 7.467 (S_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: 241
Temperature: 1.150000
Total energy: -489.009127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.009127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.150315 (E_RNA)
where:
Base-Base interactions energy: -335.738
where: short stacking energy: -158.276
Base-Backbone interact. energy: -0.003
local terms energy: -160.248591
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -418.163497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.163497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.727538 (E_RNA)
where:
Base-Base interactions energy: -275.625
where: short stacking energy: -121.720
Base-Backbone interact. energy: -0.070
local terms energy: -149.032404
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -36.122
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -38.238
Dist. restrs. and SS energy: 6.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -412.199425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.050749 (E_RNA)
where:
Base-Base interactions energy: -271.284
where: short stacking energy: -115.989
Base-Backbone interact. energy: -1.460
local terms energy: -145.307556
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -36.082
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -32.775
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -287.879866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.879866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.531791 (E_RNA)
where:
Base-Base interactions energy: -171.125
where: short stacking energy: -92.916
Base-Backbone interact. energy: 5.469
local terms energy: -128.875247
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -33.473
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -15.919
Dist. restrs. and SS energy: 6.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -293.944009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.944009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.337027 (E_RNA)
where:
Base-Base interactions energy: -189.256
where: short stacking energy: -85.140
Base-Backbone interact. energy: -1.050
local terms energy: -111.031238
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 7.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -587.018976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.018976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.263633 (E_RNA)
where:
Base-Base interactions energy: -398.281
where: short stacking energy: -178.501
Base-Backbone interact. energy: -0.003
local terms energy: -195.826754
where:
bonds (distance) C4'-P energy: -36.685
bonds (distance) P-C4' energy: -34.336
flat angles C4'-P-C4' energy: -37.658
flat angles P-C4'-P energy: -30.323
tors. eta vs tors. theta energy: -56.823
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -558.709895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.709895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.785576 (E_RNA)
where:
Base-Base interactions energy: -398.541
where: short stacking energy: -161.259
Base-Backbone interact. energy: -0.278
local terms energy: -166.967135
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -50.377
Dist. restrs. and SS energy: 7.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -543.214018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.214018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.490452 (E_RNA)
where:
Base-Base interactions energy: -368.325
where: short stacking energy: -153.313
Base-Backbone interact. energy: -0.829
local terms energy: -180.335913
where:
bonds (distance) C4'-P energy: -33.540
bonds (distance) P-C4' energy: -39.065
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -544.146206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.146206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.251827 (E_RNA)
where:
Base-Base interactions energy: -374.712
where: short stacking energy: -168.963
Base-Backbone interact. energy: -0.044
local terms energy: -175.495549
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -54.166
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -488.883409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.883409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.973284 (E_RNA)
where:
Base-Base interactions energy: -345.571
where: short stacking energy: -142.149
Base-Backbone interact. energy: -0.451
local terms energy: -150.634718
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -39.078
Dist. restrs. and SS energy: 7.090 (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: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -397.925162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.925162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.873205 (E_RNA)
where:
Base-Base interactions energy: -251.044
where: short stacking energy: -122.129
Base-Backbone interact. energy: -0.360
local terms energy: -154.469393
where:
bonds (distance) C4'-P energy: -28.146
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -25.596
tors. eta vs tors. theta energy: -33.027
Dist. restrs. and SS energy: 7.948 (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: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -403.405709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.405709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.982719 (E_RNA)
where:
Base-Base interactions energy: -270.917
where: short stacking energy: -119.598
Base-Backbone interact. energy: -0.741
local terms energy: -139.324225
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 7.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -415.525877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.525877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.301228 (E_RNA)
where:
Base-Base interactions energy: -281.160
where: short stacking energy: -119.668
Base-Backbone interact. energy: -0.162
local terms energy: -141.978919
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 7.775 (S_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: 242
Temperature: 1.300000
Total energy: -292.436413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.436413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.846913 (E_RNA)
where:
Base-Base interactions energy: -169.994
where: short stacking energy: -91.042
Base-Backbone interact. energy: -0.555
local terms energy: -130.297991
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -20.066
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -320.862330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.862330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.148877 (E_RNA)
where:
Base-Base interactions energy: -193.708
where: short stacking energy: -97.249
Base-Backbone interact. energy: 0.140
local terms energy: -133.581023
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -28.992
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -578.567252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.319502 (E_RNA)
where:
Base-Base interactions energy: -404.540
where: short stacking energy: -181.205
Base-Backbone interact. energy: 0.803
local terms energy: -181.582308
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -36.063
flat angles P-C4'-P energy: -29.867
tors. eta vs tors. theta energy: -54.999
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -558.399584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.399584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.819822 (E_RNA)
where:
Base-Base interactions energy: -383.973
where: short stacking energy: -166.375
Base-Backbone interact. energy: 0.081
local terms energy: -181.928315
where:
bonds (distance) C4'-P energy: -32.455
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -24.776
tors. eta vs tors. theta energy: -55.425
Dist. restrs. and SS energy: 7.420 (S_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: 243
Temperature: 1.000000
Total energy: -511.898963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.898963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.874939 (E_RNA)
where:
Base-Base interactions energy: -363.780
where: short stacking energy: -157.834
Base-Backbone interact. energy: -0.311
local terms energy: -153.784088
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -531.414193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.414193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.277583 (E_RNA)
where:
Base-Base interactions energy: -366.048
where: short stacking energy: -168.702
Base-Backbone interact. energy: 0.239
local terms energy: -173.468262
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -57.028
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: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -498.346567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.346567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.130478 (E_RNA)
where:
Base-Base interactions energy: -340.953
where: short stacking energy: -149.339
Base-Backbone interact. energy: 0.136
local terms energy: -166.673837
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -34.563
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 7.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -437.157070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.157070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.122672 (E_RNA)
where:
Base-Base interactions energy: -291.424
where: short stacking energy: -128.338
Base-Backbone interact. energy: -0.471
local terms energy: -152.228026
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -33.469
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -44.468
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -397.561122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.561122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.537023 (E_RNA)
where:
Base-Base interactions energy: -267.539
where: short stacking energy: -128.767
Base-Backbone interact. energy: -0.134
local terms energy: -136.864194
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -29.504
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -35.221
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -398.428088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.104854 (E_RNA)
where:
Base-Base interactions energy: -258.554
where: short stacking energy: -121.240
Base-Backbone interact. energy: 1.930
local terms energy: -149.481512
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -39.836
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -28.377
Dist. restrs. and SS energy: 7.677 (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: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -302.107002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.107002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.855966 (E_RNA)
where:
Base-Base interactions energy: -184.628
where: short stacking energy: -89.550
Base-Backbone interact. energy: -0.496
local terms energy: -123.732347
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -19.354
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -313.750847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.750847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.415676 (E_RNA)
where:
Base-Base interactions energy: -190.219
where: short stacking energy: -94.564
Base-Backbone interact. energy: -0.582
local terms energy: -128.613757
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 5.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -566.101903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.977830 (E_RNA)
where:
Base-Base interactions energy: -398.546
where: short stacking energy: -183.627
Base-Backbone interact. energy: 0.547
local terms energy: -174.978741
where:
bonds (distance) C4'-P energy: -33.859
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -55.602
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -568.964859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.964859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.782654 (E_RNA)
where:
Base-Base interactions energy: -391.136
where: short stacking energy: -167.094
Base-Backbone interact. energy: 0.645
local terms energy: -185.792119
where:
bonds (distance) C4'-P energy: -35.977
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -54.882
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -548.519354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.519354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.113044 (E_RNA)
where:
Base-Base interactions energy: -377.167
where: short stacking energy: -168.355
Base-Backbone interact. energy: -0.154
local terms energy: -178.791339
where:
bonds (distance) C4'-P energy: -31.959
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -53.755
Dist. restrs. and SS energy: 7.594 (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: 244
Temperature: 1.050000
Total energy: -499.595098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.595098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.673221 (E_RNA)
where:
Base-Base interactions energy: -335.550
where: short stacking energy: -149.298
Base-Backbone interact. energy: 0.086
local terms energy: -170.426532
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -39.232
flat angles C4'-P-C4' energy: -35.213
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -44.525
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -487.417831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.417831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.380021 (E_RNA)
where:
Base-Base interactions energy: -336.016
where: short stacking energy: -144.659
Base-Backbone interact. energy: -1.340
local terms energy: -158.023370
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -36.901
flat angles C4'-P-C4' energy: -24.449
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 7.962 (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: 244
Temperature: 1.150000
Total energy: -433.830679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.830679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.095308 (E_RNA)
where:
Base-Base interactions energy: -297.505
where: short stacking energy: -127.469
Base-Backbone interact. energy: 0.125
local terms energy: -142.715632
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -33.944
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -433.392705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.392705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.725440 (E_RNA)
where:
Base-Base interactions energy: -275.439
where: short stacking energy: -119.040
Base-Backbone interact. energy: -0.265
local terms energy: -164.020585
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -38.452
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 6.333 (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: 7
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -404.356233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.356233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.955499 (E_RNA)
where:
Base-Base interactions energy: -265.035
where: short stacking energy: -122.536
Base-Backbone interact. energy: 1.611
local terms energy: -147.531021
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -32.311
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 6.599 (S_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: 244
Temperature: 1.300000
Total energy: -291.488531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.650788 (E_RNA)
where:
Base-Base interactions energy: -173.482
where: short stacking energy: -89.197
Base-Backbone interact. energy: -1.004
local terms energy: -125.642647
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -20.656
Dist. restrs. and SS energy: 7.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -322.068752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.068752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.164628 (E_RNA)
where:
Base-Base interactions energy: -205.256
where: short stacking energy: -87.119
Base-Backbone interact. energy: -0.528
local terms energy: -122.381019
where:
bonds (distance) C4'-P energy: -27.251
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -21.625
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -576.529227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.185967 (E_RNA)
where:
Base-Base interactions energy: -401.170
where: short stacking energy: -184.550
Base-Backbone interact. energy: -1.072
local terms energy: -181.943276
where:
bonds (distance) C4'-P energy: -32.937
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -27.538
tors. eta vs tors. theta energy: -56.423
Dist. restrs. and SS energy: 7.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -570.173458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.173458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.591074 (E_RNA)
where:
Base-Base interactions energy: -387.163
where: short stacking energy: -169.205
Base-Backbone interact. energy: 4.203
local terms energy: -194.631006
where:
bonds (distance) C4'-P energy: -36.883
bonds (distance) P-C4' energy: -37.803
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -33.886
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 7.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -550.790331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.790331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.367502 (E_RNA)
where:
Base-Base interactions energy: -380.737
where: short stacking energy: -160.007
Base-Backbone interact. energy: -0.051
local terms energy: -176.579808
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -41.500
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -53.578
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -516.339249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.885155 (E_RNA)
where:
Base-Base interactions energy: -358.202
where: short stacking energy: -153.577
Base-Backbone interact. energy: -0.942
local terms energy: -163.972094
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -35.820
flat angles C4'-P-C4' energy: -23.755
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 6.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -507.406725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.406725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.651576 (E_RNA)
where:
Base-Base interactions energy: -337.205
where: short stacking energy: -150.565
Base-Backbone interact. energy: -0.755
local terms energy: -175.690848
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -36.162
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -427.267422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.267422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.723205 (E_RNA)
where:
Base-Base interactions energy: -274.818
where: short stacking energy: -115.801
Base-Backbone interact. energy: -0.433
local terms energy: -158.471627
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -41.669
Dist. restrs. and SS energy: 6.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -414.864041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.864041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.344881 (E_RNA)
where:
Base-Base interactions energy: -283.285
where: short stacking energy: -132.141
Base-Backbone interact. energy: -0.256
local terms energy: -137.804194
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -17.360
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 6.481 (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: 7
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -410.661946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.661946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.442405 (E_RNA)
where:
Base-Base interactions energy: -276.473
where: short stacking energy: -139.724
Base-Backbone interact. energy: 0.100
local terms energy: -141.069243
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -36.314
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -302.253174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.253174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.826675 (E_RNA)
where:
Base-Base interactions energy: -182.585
where: short stacking energy: -83.036
Base-Backbone interact. energy: -0.113
local terms energy: -127.128547
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -18.033
Dist. restrs. and SS energy: 7.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -257.994517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.994517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.320553 (E_RNA)
where:
Base-Base interactions energy: -146.590
where: short stacking energy: -74.271
Base-Backbone interact. energy: 1.172
local terms energy: -117.902420
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -29.093
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -12.909
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -593.586985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.586985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.361710 (E_RNA)
where:
Base-Base interactions energy: -410.132
where: short stacking energy: -185.890
Base-Backbone interact. energy: 0.352
local terms energy: -190.581861
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -31.718
tors. eta vs tors. theta energy: -60.877
Dist. restrs. and SS energy: 6.775 (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: 4
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -560.854598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.854598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.063263 (E_RNA)
where:
Base-Base interactions energy: -393.058
where: short stacking energy: -165.805
Base-Backbone interact. energy: -1.139
local terms energy: -173.024607
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -27.720
tors. eta vs tors. theta energy: -55.856
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -531.942507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.942507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.670281 (E_RNA)
where:
Base-Base interactions energy: -374.443
where: short stacking energy: -159.500
Base-Backbone interact. energy: -0.210
local terms energy: -164.017208
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -527.909552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.576760 (E_RNA)
where:
Base-Base interactions energy: -365.191
where: short stacking energy: -166.737
Base-Backbone interact. energy: -0.040
local terms energy: -170.345976
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -35.571
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -53.991
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: 5, replica: 6
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -504.149836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.149836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.043255 (E_RNA)
where:
Base-Base interactions energy: -344.111
where: short stacking energy: -150.022
Base-Backbone interact. energy: -0.296
local terms energy: -166.682264
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -441.413780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.413780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.050699 (E_RNA)
where:
Base-Base interactions energy: -289.181
where: short stacking energy: -143.117
Base-Backbone interact. energy: 1.136
local terms energy: -160.133731
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -31.434
tors. eta vs tors. theta energy: -40.081
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -400.930504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.019769 (E_RNA)
where:
Base-Base interactions energy: -266.316
where: short stacking energy: -121.089
Base-Backbone interact. energy: 1.308
local terms energy: -142.011603
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -36.110
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -426.596963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.596963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.616491 (E_RNA)
where:
Base-Base interactions energy: -293.838
where: short stacking energy: -119.618
Base-Backbone interact. energy: -1.186
local terms energy: -139.592181
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -31.490
Dist. restrs. and SS energy: 8.020 (S_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: 246
Temperature: 1.300000
Total energy: -309.984518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.984518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.211654 (E_RNA)
where:
Base-Base interactions energy: -194.424
where: short stacking energy: -73.914
Base-Backbone interact. energy: -1.165
local terms energy: -124.593949
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -23.397
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -17.866
Dist. restrs. and SS energy: 8.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -277.754735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.130742 (E_RNA)
where:
Base-Base interactions energy: -182.609
where: short stacking energy: -78.679
Base-Backbone interact. energy: -1.457
local terms energy: -101.064165
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -23.548
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -12.552
Dist. restrs. and SS energy: 7.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -586.964505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.273238 (E_RNA)
where:
Base-Base interactions energy: -399.141
where: short stacking energy: -173.627
Base-Backbone interact. energy: -0.092
local terms energy: -195.264655
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -39.291
flat angles C4'-P-C4' energy: -38.957
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -55.345
Dist. restrs. and SS energy: 7.309 (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: 9
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -533.067476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.067476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.517318 (E_RNA)
where:
Base-Base interactions energy: -363.025
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.205
local terms energy: -176.287110
where:
bonds (distance) C4'-P energy: -32.394
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -36.700
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -51.162
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -545.470697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.470697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.242970 (E_RNA)
where:
Base-Base interactions energy: -374.738
where: short stacking energy: -158.321
Base-Backbone interact. energy: -0.808
local terms energy: -177.011637
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -27.605
tors. eta vs tors. theta energy: -53.079
Dist. restrs. and SS energy: 6.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -517.690215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.690215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.669685 (E_RNA)
where:
Base-Base interactions energy: -344.066
where: short stacking energy: -147.746
Base-Backbone interact. energy: -0.113
local terms energy: -179.491058
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -37.011
flat angles C4'-P-C4' energy: -38.493
flat angles P-C4'-P energy: -28.008
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 5.979 (S_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: 247
Temperature: 1.100000
Total energy: -466.787121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.505960 (E_RNA)
where:
Base-Base interactions energy: -311.538
where: short stacking energy: -135.190
Base-Backbone interact. energy: 0.170
local terms energy: -162.137404
where:
bonds (distance) C4'-P energy: -32.777
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -29.062
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -458.029331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.029331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.528091 (E_RNA)
where:
Base-Base interactions energy: -304.536
where: short stacking energy: -131.136
Base-Backbone interact. energy: -1.931
local terms energy: -158.060926
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -33.374
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -36.310
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -383.680372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.680372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.424312 (E_RNA)
where:
Base-Base interactions energy: -264.943
where: short stacking energy: -96.416
Base-Backbone interact. energy: 1.001
local terms energy: -126.482196
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -23.970
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -14.491
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -425.664221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.818958 (E_RNA)
where:
Base-Base interactions energy: -297.893
where: short stacking energy: -114.125
Base-Backbone interact. energy: 2.544
local terms energy: -138.469830
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -28.244
Dist. restrs. and SS energy: 8.155 (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: 10
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -312.283977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.761127 (E_RNA)
where:
Base-Base interactions energy: -191.813
where: short stacking energy: -88.043
Base-Backbone interact. energy: -0.096
local terms energy: -126.851997
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -21.635
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -268.284041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.284041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.413285 (E_RNA)
where:
Base-Base interactions energy: -163.936
where: short stacking energy: -82.614
Base-Backbone interact. energy: 0.509
local terms energy: -113.986565
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -16.391
tors. eta vs tors. theta energy: -17.547
Dist. restrs. and SS energy: 9.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -583.036985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.036985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.902393 (E_RNA)
where:
Base-Base interactions energy: -404.950
where: short stacking energy: -180.428
Base-Backbone interact. energy: -0.030
local terms energy: -186.932247
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -27.778
tors. eta vs tors. theta energy: -58.921
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -550.197147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.197147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.071930 (E_RNA)
where:
Base-Base interactions energy: -380.371
where: short stacking energy: -175.110
Base-Backbone interact. energy: 0.359
local terms energy: -177.716876
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -41.270
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -54.356
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -553.682120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.682120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.708345 (E_RNA)
where:
Base-Base interactions energy: -385.961
where: short stacking energy: -175.231
Base-Backbone interact. energy: -0.022
local terms energy: -173.725628
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -31.659
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -59.338
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -527.409214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.409214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.877381 (E_RNA)
where:
Base-Base interactions energy: -357.137
where: short stacking energy: -161.172
Base-Backbone interact. energy: -0.293
local terms energy: -176.587205
where:
bonds (distance) C4'-P energy: -32.922
bonds (distance) P-C4' energy: -36.076
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -453.900990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.674451 (E_RNA)
where:
Base-Base interactions energy: -300.514
where: short stacking energy: -134.257
Base-Backbone interact. energy: -0.361
local terms energy: -159.798805
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 6.773 (S_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: 248
Temperature: 1.150000
Total energy: -484.865976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.131447 (E_RNA)
where:
Base-Base interactions energy: -333.171
where: short stacking energy: -155.884
Base-Backbone interact. energy: -0.053
local terms energy: -157.908011
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -432.400747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.400747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.025100 (E_RNA)
where:
Base-Base interactions energy: -297.342
where: short stacking energy: -129.861
Base-Backbone interact. energy: -0.227
local terms energy: -140.456925
where:
bonds (distance) C4'-P energy: -23.073
bonds (distance) P-C4' energy: -33.374
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -41.776
Dist. restrs. and SS energy: 5.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -363.527920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.527920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.460262 (E_RNA)
where:
Base-Base interactions energy: -246.679
where: short stacking energy: -98.376
Base-Backbone interact. energy: -2.229
local terms energy: -122.552627
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -24.318
Dist. restrs. and SS energy: 7.932 (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: 248
Temperature: 1.300000
Total energy: -285.230560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.230560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.668102 (E_RNA)
where:
Base-Base interactions energy: -163.902
where: short stacking energy: -77.283
Base-Backbone interact. energy: -0.514
local terms energy: -127.251939
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -18.033
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -295.613185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.613185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.056445 (E_RNA)
where:
Base-Base interactions energy: -189.498
where: short stacking energy: -90.772
Base-Backbone interact. energy: 0.605
local terms energy: -112.163416
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -582.062401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.828994 (E_RNA)
where:
Base-Base interactions energy: -404.375
where: short stacking energy: -183.242
Base-Backbone interact. energy: -0.451
local terms energy: -186.395000
where:
bonds (distance) C4'-P energy: -30.476
bonds (distance) P-C4' energy: -34.258
flat angles C4'-P-C4' energy: -36.377
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -60.627
Dist. restrs. and SS energy: 7.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -564.440200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.440200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.648151 (E_RNA)
where:
Base-Base interactions energy: -385.534
where: short stacking energy: -174.374
Base-Backbone interact. energy: -0.180
local terms energy: -185.933409
where:
bonds (distance) C4'-P energy: -41.296
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -60.569
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -538.066353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.066353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.423007 (E_RNA)
where:
Base-Base interactions energy: -375.373
where: short stacking energy: -162.083
Base-Backbone interact. energy: -0.110
local terms energy: -169.940361
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -30.963
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -27.937
tors. eta vs tors. theta energy: -53.755
Dist. restrs. and SS energy: 7.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -501.278240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.278240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.846670 (E_RNA)
where:
Base-Base interactions energy: -344.568
where: short stacking energy: -141.875
Base-Backbone interact. energy: -0.193
local terms energy: -163.085703
where:
bonds (distance) C4'-P energy: -31.875
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -41.995
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -456.038228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.086602 (E_RNA)
where:
Base-Base interactions energy: -309.379
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.513
local terms energy: -153.194507
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -37.662
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -39.212
Dist. restrs. and SS energy: 7.048 (S_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: -490.058702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.058702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.705499 (E_RNA)
where:
Base-Base interactions energy: -335.174
where: short stacking energy: -132.830
Base-Backbone interact. energy: -0.132
local terms energy: -161.399882
where:
bonds (distance) C4'-P energy: -19.970
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -38.288
flat angles P-C4'-P energy: -29.088
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -460.604732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.604732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.323146 (E_RNA)
where:
Base-Base interactions energy: -311.067
where: short stacking energy: -132.231
Base-Backbone interact. energy: -0.515
local terms energy: -155.740835
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -34.058
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -45.076
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -376.694451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.694451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.014944 (E_RNA)
where:
Base-Base interactions energy: -251.113
where: short stacking energy: -126.826
Base-Backbone interact. energy: -0.888
local terms energy: -132.014329
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -39.138
Dist. restrs. and SS energy: 7.320 (S_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: -269.329838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.329838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.350432 (E_RNA)
where:
Base-Base interactions energy: -163.736
where: short stacking energy: -74.847
Base-Backbone interact. energy: 1.544
local terms energy: -112.159134
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -34.576
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -8.902
Dist. restrs. and SS energy: 5.021 (S_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: 249
Temperature: 1.350000
Total energy: -310.975174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.975174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.117991 (E_RNA)
where:
Base-Base interactions energy: -202.622
where: short stacking energy: -90.305
Base-Backbone interact. energy: -1.484
local terms energy: -113.012370
where:
bonds (distance) C4'-P energy: -35.538
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -14.227
Dist. restrs. and SS energy: 6.143 (S_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: -571.126691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.505350 (E_RNA)
where:
Base-Base interactions energy: -396.340
where: short stacking energy: -177.188
Base-Backbone interact. energy: -0.014
local terms energy: -181.150974
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -35.307
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -58.223
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -574.381827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.381827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.363858 (E_RNA)
where:
Base-Base interactions energy: -399.340
where: short stacking energy: -180.060
Base-Backbone interact. energy: -0.091
local terms energy: -183.171315
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -62.174
Dist. restrs. and SS energy: 6.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -542.395170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.395170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.560697 (E_RNA)
where:
Base-Base interactions energy: -369.471
where: short stacking energy: -174.383
Base-Backbone interact. energy: -0.368
local terms energy: -179.722160
where:
bonds (distance) C4'-P energy: -35.933
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 7.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -521.954227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.482772 (E_RNA)
where:
Base-Base interactions energy: -359.597
where: short stacking energy: -154.266
Base-Backbone interact. energy: -0.811
local terms energy: -169.074750
where:
bonds (distance) C4'-P energy: -35.897
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -46.845
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: 5, replica: 5
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -499.090965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.828050 (E_RNA)
where:
Base-Base interactions energy: -345.225
where: short stacking energy: -144.618
Base-Backbone interact. energy: -0.490
local terms energy: -159.112801
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -35.377
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 5.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -475.565233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.565233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.408533 (E_RNA)
where:
Base-Base interactions energy: -323.319
where: short stacking energy: -130.375
Base-Backbone interact. energy: -0.270
local terms energy: -158.819850
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -35.734
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -38.227
Dist. restrs. and SS energy: 6.843 (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: 7
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -405.515831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.515831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.133429 (E_RNA)
where:
Base-Base interactions energy: -276.294
where: short stacking energy: -109.407
Base-Backbone interact. energy: 0.327
local terms energy: -136.166426
where:
bonds (distance) C4'-P energy: -34.862
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -22.729
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: 8, replica: 8
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -441.849194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.849194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.312601 (E_RNA)
where:
Base-Base interactions energy: -296.936
where: short stacking energy: -120.860
Base-Backbone interact. energy: 0.444
local terms energy: -152.820098
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -40.835
Dist. restrs. and SS energy: 7.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -299.279728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.279728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.144463 (E_RNA)
where:
Base-Base interactions energy: -183.736
where: short stacking energy: -81.300
Base-Backbone interact. energy: -0.763
local terms energy: -121.645454
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -16.027
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -287.367871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.367871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.023627 (E_RNA)
where:
Base-Base interactions energy: -166.087
where: short stacking energy: -86.842
Base-Backbone interact. energy: 0.438
local terms energy: -127.374068
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -20.421
Dist. restrs. and SS energy: 5.656 (S_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: -543.178622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.178622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.590340 (E_RNA)
where:
Base-Base interactions energy: -374.991
where: short stacking energy: -164.803
Base-Backbone interact. energy: -0.168
local terms energy: -174.431197
where:
bonds (distance) C4'-P energy: -33.498
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -562.575960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.252075 (E_RNA)
where:
Base-Base interactions energy: -396.366
where: short stacking energy: -176.318
Base-Backbone interact. energy: -0.120
local terms energy: -173.553646
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -541.400535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.400535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.780877 (E_RNA)
where:
Base-Base interactions energy: -369.261
where: short stacking energy: -159.378
Base-Backbone interact. energy: -0.032
local terms energy: -179.162172
where:
bonds (distance) C4'-P energy: -30.466
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -37.665
flat angles P-C4'-P energy: -27.723
tors. eta vs tors. theta energy: -51.472
Dist. restrs. and SS energy: 6.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -520.160430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.201495 (E_RNA)
where:
Base-Base interactions energy: -354.962
where: short stacking energy: -150.175
Base-Backbone interact. energy: 0.193
local terms energy: -172.432191
where:
bonds (distance) C4'-P energy: -32.829
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -496.224031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.200257 (E_RNA)
where:
Base-Base interactions energy: -346.537
where: short stacking energy: -145.404
Base-Backbone interact. energy: -0.715
local terms energy: -155.948515
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -32.524
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -42.095
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -492.856427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.856427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.418347 (E_RNA)
where:
Base-Base interactions energy: -334.272
where: short stacking energy: -150.394
Base-Backbone interact. energy: 0.880
local terms energy: -166.026401
where:
bonds (distance) C4'-P energy: -33.017
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -393.050811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.050811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.004671 (E_RNA)
where:
Base-Base interactions energy: -262.686
where: short stacking energy: -122.904
Base-Backbone interact. energy: -0.164
local terms energy: -137.531026
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -30.924
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -409.797747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.797747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.186813 (E_RNA)
where:
Base-Base interactions energy: -270.381
where: short stacking energy: -110.902
Base-Backbone interact. energy: -0.347
local terms energy: -145.596759
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -37.172
Dist. restrs. and SS energy: 6.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -291.702597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.159158 (E_RNA)
where:
Base-Base interactions energy: -183.025
where: short stacking energy: -92.219
Base-Backbone interact. energy: 0.850
local terms energy: -115.984329
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -17.608
Dist. restrs. and SS energy: 6.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -256.993325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.993325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.108163 (E_RNA)
where:
Base-Base interactions energy: -153.382
where: short stacking energy: -76.545
Base-Backbone interact. energy: -2.399
local terms energy: -107.327457
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -8.942
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -574.658148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.658148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.932498 (E_RNA)
where:
Base-Base interactions energy: -399.052
where: short stacking energy: -179.315
Base-Backbone interact. energy: -0.323
local terms energy: -182.557835
where:
bonds (distance) C4'-P energy: -33.861
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -60.395
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -557.110385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.110385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.918717 (E_RNA)
where:
Base-Base interactions energy: -382.058
where: short stacking energy: -161.687
Base-Backbone interact. energy: -0.421
local terms energy: -180.439411
where:
bonds (distance) C4'-P energy: -31.015
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -27.619
tors. eta vs tors. theta energy: -54.246
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -529.578145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.578145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.062730 (E_RNA)
where:
Base-Base interactions energy: -377.063
where: short stacking energy: -156.482
Base-Backbone interact. energy: 0.739
local terms energy: -160.764638
where:
bonds (distance) C4'-P energy: -33.581
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -41.077
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -543.782127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.782127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.140995 (E_RNA)
where:
Base-Base interactions energy: -371.824
where: short stacking energy: -160.151
Base-Backbone interact. energy: -0.011
local terms energy: -178.343412
where:
bonds (distance) C4'-P energy: -33.768
bonds (distance) P-C4' energy: -37.981
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -55.038
Dist. restrs. and SS energy: 6.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -503.556780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.556780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.204274 (E_RNA)
where:
Base-Base interactions energy: -344.071
where: short stacking energy: -158.398
Base-Backbone interact. energy: -0.968
local terms energy: -164.165146
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -471.534127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.534127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.736643 (E_RNA)
where:
Base-Base interactions energy: -322.358
where: short stacking energy: -137.332
Base-Backbone interact. energy: -0.261
local terms energy: -155.117427
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -40.460
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -433.696406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.867346 (E_RNA)
where:
Base-Base interactions energy: -295.388
where: short stacking energy: -127.690
Base-Backbone interact. energy: -0.396
local terms energy: -145.083591
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -35.214
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -389.993615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.107226 (E_RNA)
where:
Base-Base interactions energy: -265.079
where: short stacking energy: -113.128
Base-Backbone interact. energy: -0.227
local terms energy: -130.801319
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -25.756
Dist. restrs. and SS energy: 6.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -282.293419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.691497 (E_RNA)
where:
Base-Base interactions energy: -167.612
where: short stacking energy: -82.559
Base-Backbone interact. energy: -0.838
local terms energy: -121.241497
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -16.438
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -289.614714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.614714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.147398 (E_RNA)
where:
Base-Base interactions energy: -171.750
where: short stacking energy: -78.227
Base-Backbone interact. energy: -1.065
local terms energy: -123.332214
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -35.326
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -558.839073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.839073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.143885 (E_RNA)
where:
Base-Base interactions energy: -383.364
where: short stacking energy: -167.711
Base-Backbone interact. energy: 0.619
local terms energy: -183.539277
where:
bonds (distance) C4'-P energy: -32.637
bonds (distance) P-C4' energy: -36.857
flat angles C4'-P-C4' energy: -36.038
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 7.305 (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: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -561.680297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.680297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.470048 (E_RNA)
where:
Base-Base interactions energy: -384.702
where: short stacking energy: -167.712
Base-Backbone interact. energy: -0.500
local terms energy: -183.267593
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -40.859
flat angles P-C4'-P energy: -29.501
tors. eta vs tors. theta energy: -53.053
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -532.408737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.148960 (E_RNA)
where:
Base-Base interactions energy: -353.925
where: short stacking energy: -168.001
Base-Backbone interact. energy: -0.064
local terms energy: -186.160254
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -39.103
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -55.289
Dist. restrs. and SS energy: 7.740 (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: 253
Temperature: 1.050000
Total energy: -538.459108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.459108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.741034 (E_RNA)
where:
Base-Base interactions energy: -384.661
where: short stacking energy: -155.812
Base-Backbone interact. energy: -0.921
local terms energy: -160.158484
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -36.040
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -531.003698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.003698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.103214 (E_RNA)
where:
Base-Base interactions energy: -354.062
where: short stacking energy: -156.816
Base-Backbone interact. energy: -0.090
local terms energy: -182.950719
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -39.204
flat angles P-C4'-P energy: -30.366
tors. eta vs tors. theta energy: -52.986
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -434.932699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.932699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.638067 (E_RNA)
where:
Base-Base interactions energy: -281.356
where: short stacking energy: -133.902
Base-Backbone interact. energy: -2.219
local terms energy: -158.062652
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -442.390799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.390799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.135759 (E_RNA)
where:
Base-Base interactions energy: -298.659
where: short stacking energy: -116.609
Base-Backbone interact. energy: -0.461
local terms energy: -149.014896
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -32.098
Dist. restrs. and SS energy: 5.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -374.501145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.501145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.648580 (E_RNA)
where:
Base-Base interactions energy: -240.848
where: short stacking energy: -98.485
Base-Backbone interact. energy: -0.970
local terms energy: -138.830734
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -41.608
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -12.581
tors. eta vs tors. theta energy: -26.903
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -290.957872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.957872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.744811 (E_RNA)
where:
Base-Base interactions energy: -181.648
where: short stacking energy: -99.708
Base-Backbone interact. energy: -0.282
local terms energy: -114.815588
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -20.072
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -325.700297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.292239 (E_RNA)
where:
Base-Base interactions energy: -214.236
where: short stacking energy: -84.538
Base-Backbone interact. energy: 0.374
local terms energy: -119.430652
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -21.171
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -561.136107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.136107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.507154 (E_RNA)
where:
Base-Base interactions energy: -391.557
where: short stacking energy: -168.636
Base-Backbone interact. energy: 0.668
local terms energy: -178.618229
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -37.304
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -50.398
Dist. restrs. and SS energy: 8.371 (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: 2
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -547.872304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.872304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.130732 (E_RNA)
where:
Base-Base interactions energy: -380.525
where: short stacking energy: -169.046
Base-Backbone interact. energy: -0.812
local terms energy: -173.660017
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 6.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -526.771831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.371907 (E_RNA)
where:
Base-Base interactions energy: -349.375
where: short stacking energy: -157.615
Base-Backbone interact. energy: -0.243
local terms energy: -183.790919
where:
bonds (distance) C4'-P energy: -35.401
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -40.255
flat angles P-C4'-P energy: -26.315
tors. eta vs tors. theta energy: -52.923
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -522.100210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.327840 (E_RNA)
where:
Base-Base interactions energy: -359.174
where: short stacking energy: -166.691
Base-Backbone interact. energy: -0.077
local terms energy: -170.077440
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -34.828
flat angles C4'-P-C4' energy: -38.555
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 7.228 (S_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: 254
Temperature: 1.100000
Total energy: -516.397092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.131164 (E_RNA)
where:
Base-Base interactions energy: -345.952
where: short stacking energy: -159.278
Base-Backbone interact. energy: -0.133
local terms energy: -176.046122
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -50.680
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: 6, replica: 8
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -443.705017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.705017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.977290 (E_RNA)
where:
Base-Base interactions energy: -301.761
where: short stacking energy: -144.242
Base-Backbone interact. energy: 1.103
local terms energy: -149.319611
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -25.434
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 6.272 (S_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: -432.811936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.811936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.558913 (E_RNA)
where:
Base-Base interactions energy: -302.422
where: short stacking energy: -124.727
Base-Backbone interact. energy: -0.215
local terms energy: -137.921400
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -40.165
Dist. restrs. and SS energy: 7.747 (S_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: 254
Temperature: 1.250000
Total energy: -345.629938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.346110 (E_RNA)
where:
Base-Base interactions energy: -205.311
where: short stacking energy: -98.172
Base-Backbone interact. energy: -0.796
local terms energy: -145.728310
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -29.716
Dist. restrs. and SS energy: 5.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -329.805751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.619274 (E_RNA)
where:
Base-Base interactions energy: -201.065
where: short stacking energy: -102.556
Base-Backbone interact. energy: -0.150
local terms energy: -136.404548
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -36.328
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -27.133
Dist. restrs. and SS energy: 7.814 (S_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: 254
Temperature: 1.350000
Total energy: -272.058080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.058080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.660189 (E_RNA)
where:
Base-Base interactions energy: -168.129
where: short stacking energy: -66.403
Base-Backbone interact. energy: -0.259
local terms energy: -109.272156
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -14.785
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -15.136
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -569.964569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.489232 (E_RNA)
where:
Base-Base interactions energy: -397.289
where: short stacking energy: -168.716
Base-Backbone interact. energy: -0.470
local terms energy: -178.730225
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -39.380
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -53.660
Dist. restrs. and SS energy: 6.525 (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: 6
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -554.060947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.432115 (E_RNA)
where:
Base-Base interactions energy: -374.209
where: short stacking energy: -164.521
Base-Backbone interact. energy: -0.668
local terms energy: -186.938666
where:
bonds (distance) C4'-P energy: -35.026
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -37.162
flat angles P-C4'-P energy: -29.322
tors. eta vs tors. theta energy: -54.659
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -539.252709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.177198 (E_RNA)
where:
Base-Base interactions energy: -372.564
where: short stacking energy: -160.527
Base-Backbone interact. energy: -0.294
local terms energy: -173.319066
where:
bonds (distance) C4'-P energy: -32.599
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -36.609
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -510.243696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.798209 (E_RNA)
where:
Base-Base interactions energy: -361.572
where: short stacking energy: -135.442
Base-Backbone interact. energy: -0.568
local terms energy: -154.658005
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -26.636
tors. eta vs tors. theta energy: -38.811
Dist. restrs. and SS energy: 6.555 (S_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: 255
Temperature: 1.100000
Total energy: -508.244720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.536129 (E_RNA)
where:
Base-Base interactions energy: -348.431
where: short stacking energy: -153.811
Base-Backbone interact. energy: -0.836
local terms energy: -165.269101
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -39.823
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -46.505
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -432.677190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.677190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.809918 (E_RNA)
where:
Base-Base interactions energy: -301.853
where: short stacking energy: -129.769
Base-Backbone interact. energy: 1.899
local terms energy: -139.855355
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -34.055
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -431.826309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.506052 (E_RNA)
where:
Base-Base interactions energy: -299.063
where: short stacking energy: -119.560
Base-Backbone interact. energy: -0.226
local terms energy: -139.217735
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -13.998
tors. eta vs tors. theta energy: -36.794
Dist. restrs. and SS energy: 6.680 (S_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: 255
Temperature: 1.250000
Total energy: -337.702664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.702664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.033916 (E_RNA)
where:
Base-Base interactions energy: -212.515
where: short stacking energy: -100.515
Base-Backbone interact. energy: -1.936
local terms energy: -129.582226
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -19.179
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -302.801718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.638628 (E_RNA)
where:
Base-Base interactions energy: -192.236
where: short stacking energy: -94.322
Base-Backbone interact. energy: -0.238
local terms energy: -116.164696
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -37.536
flat angles C4'-P-C4' energy: -16.074
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -19.399
Dist. restrs. and SS energy: 5.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -272.478973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.478973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.392291 (E_RNA)
where:
Base-Base interactions energy: -164.069
where: short stacking energy: -78.654
Base-Backbone interact. energy: -0.740
local terms energy: -113.583948
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 5.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -574.104581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.104581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.802006 (E_RNA)
where:
Base-Base interactions energy: -405.982
where: short stacking energy: -175.086
Base-Backbone interact. energy: 0.136
local terms energy: -174.955946
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -38.102
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -54.971
Dist. restrs. and SS energy: 6.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -543.342101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.878785 (E_RNA)
where:
Base-Base interactions energy: -359.141
where: short stacking energy: -165.862
Base-Backbone interact. energy: -0.448
local terms energy: -190.289629
where:
bonds (distance) C4'-P energy: -35.823
bonds (distance) P-C4' energy: -37.642
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -28.853
tors. eta vs tors. theta energy: -52.531
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -542.077765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.077765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.595990 (E_RNA)
where:
Base-Base interactions energy: -363.103
where: short stacking energy: -172.742
Base-Backbone interact. energy: -0.529
local terms energy: -185.785114
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -38.134
flat angles C4'-P-C4' energy: -40.556
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 6.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -499.434564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.434564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.552163 (E_RNA)
where:
Base-Base interactions energy: -336.003
where: short stacking energy: -136.770
Base-Backbone interact. energy: -0.408
local terms energy: -170.141541
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -37.141
flat angles C4'-P-C4' energy: -38.461
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -507.157064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.157064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.174924 (E_RNA)
where:
Base-Base interactions energy: -348.074
where: short stacking energy: -158.968
Base-Backbone interact. energy: -0.329
local terms energy: -164.771638
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -49.876
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -451.731806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.731806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.779765 (E_RNA)
where:
Base-Base interactions energy: -304.781
where: short stacking energy: -135.040
Base-Backbone interact. energy: -0.114
local terms energy: -153.885368
where:
bonds (distance) C4'-P energy: -31.742
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -40.940
Dist. restrs. and SS energy: 7.048 (S_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: 256
Temperature: 1.200000
Total energy: -420.551002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.551002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.781673 (E_RNA)
where:
Base-Base interactions energy: -285.147
where: short stacking energy: -116.755
Base-Backbone interact. energy: 2.649
local terms energy: -145.284205
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -37.004
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -362.028200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.287331 (E_RNA)
where:
Base-Base interactions energy: -237.189
where: short stacking energy: -108.999
Base-Backbone interact. energy: -0.282
local terms energy: -130.816543
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -22.894
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -25.546
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -295.285726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.405450 (E_RNA)
where:
Base-Base interactions energy: -191.270
where: short stacking energy: -93.877
Base-Backbone interact. energy: 1.661
local terms energy: -113.795616
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -19.309
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -17.330
Dist. restrs. and SS energy: 8.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -298.321074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.321074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.820734 (E_RNA)
where:
Base-Base interactions energy: -180.833
where: short stacking energy: -85.748
Base-Backbone interact. energy: -0.230
local terms energy: -123.757713
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -25.476
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -590.211452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.211452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.237526 (E_RNA)
where:
Base-Base interactions energy: -404.972
where: short stacking energy: -180.163
Base-Backbone interact. energy: -0.400
local terms energy: -192.310202
where:
bonds (distance) C4'-P energy: -30.952
bonds (distance) P-C4' energy: -37.009
flat angles C4'-P-C4' energy: -41.681
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -57.809
Dist. restrs. and SS energy: 7.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -535.175895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.175895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.745987 (E_RNA)
where:
Base-Base interactions energy: -376.901
where: short stacking energy: -165.895
Base-Backbone interact. energy: -0.689
local terms energy: -164.155804
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -34.268
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -549.405713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.405713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.579504 (E_RNA)
where:
Base-Base interactions energy: -368.880
where: short stacking energy: -168.727
Base-Backbone interact. energy: -0.173
local terms energy: -187.526864
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -37.314
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -27.324
tors. eta vs tors. theta energy: -52.983
Dist. restrs. and SS energy: 7.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -499.536216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.536216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.624592 (E_RNA)
where:
Base-Base interactions energy: -355.135
where: short stacking energy: -152.261
Base-Backbone interact. energy: -1.121
local terms energy: -149.368763
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -35.780
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -43.593
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -510.588432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.588432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.959753 (E_RNA)
where:
Base-Base interactions energy: -335.309
where: short stacking energy: -164.276
Base-Backbone interact. energy: -0.145
local terms energy: -181.506026
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -33.472
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -51.941
Dist. restrs. and SS energy: 6.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -451.616584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.616584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.173218 (E_RNA)
where:
Base-Base interactions energy: -301.319
where: short stacking energy: -128.287
Base-Backbone interact. energy: -0.345
local terms energy: -156.508958
where:
bonds (distance) C4'-P energy: -32.970
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -442.485623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.763121 (E_RNA)
where:
Base-Base interactions energy: -295.705
where: short stacking energy: -123.895
Base-Backbone interact. energy: -0.515
local terms energy: -152.543502
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -23.873
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -43.160
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -371.564607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.564607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.829761 (E_RNA)
where:
Base-Base interactions energy: -245.775
where: short stacking energy: -111.953
Base-Backbone interact. energy: 0.892
local terms energy: -133.946522
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -37.766
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -29.547
Dist. restrs. and SS energy: 7.265 (S_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: -283.424337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.516836 (E_RNA)
where:
Base-Base interactions energy: -184.896
where: short stacking energy: -86.148
Base-Backbone interact. energy: -0.332
local terms energy: -104.288793
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -22.981
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -293.465674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.465674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.639325 (E_RNA)
where:
Base-Base interactions energy: -171.382
where: short stacking energy: -79.692
Base-Backbone interact. energy: -1.631
local terms energy: -127.626104
where:
bonds (distance) C4'-P energy: -33.191
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -20.823
Dist. restrs. and SS energy: 7.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -591.129115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.129115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.225086 (E_RNA)
where:
Base-Base interactions energy: -405.992
where: short stacking energy: -178.638
Base-Backbone interact. energy: -0.497
local terms energy: -191.736222
where:
bonds (distance) C4'-P energy: -40.614
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -39.825
flat angles P-C4'-P energy: -27.694
tors. eta vs tors. theta energy: -55.077
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -541.921009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.921009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.964037 (E_RNA)
where:
Base-Base interactions energy: -371.193
where: short stacking energy: -158.784
Base-Backbone interact. energy: 1.262
local terms energy: -179.033105
where:
bonds (distance) C4'-P energy: -37.358
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -35.823
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -44.943
Dist. restrs. and SS energy: 7.043 (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: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -514.282527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.244522 (E_RNA)
where:
Base-Base interactions energy: -349.907
where: short stacking energy: -145.814
Base-Backbone interact. energy: -0.316
local terms energy: -170.596599
where:
bonds (distance) C4'-P energy: -36.495
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -516.239743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.239743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.723535 (E_RNA)
where:
Base-Base interactions energy: -358.563
where: short stacking energy: -166.044
Base-Backbone interact. energy: -0.029
local terms energy: -164.131209
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -23.178
flat angles C4'-P-C4' energy: -37.209
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 6.484 (S_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: 258
Temperature: 1.100000
Total energy: -496.568319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.568319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.066898 (E_RNA)
where:
Base-Base interactions energy: -340.475
where: short stacking energy: -156.123
Base-Backbone interact. energy: -0.036
local terms energy: -163.933614
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -29.630
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -478.995720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.256135 (E_RNA)
where:
Base-Base interactions energy: -319.997
where: short stacking energy: -129.378
Base-Backbone interact. energy: -0.639
local terms energy: -164.620246
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -29.599
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -27.470
tors. eta vs tors. theta energy: -43.939
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -435.129119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.382317 (E_RNA)
where:
Base-Base interactions energy: -318.658
where: short stacking energy: -128.214
Base-Backbone interact. energy: -0.078
local terms energy: -122.645743
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -20.812
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -38.662
Dist. restrs. and SS energy: 6.253 (S_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: 258
Temperature: 1.250000
Total energy: -357.371306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.371306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.586798 (E_RNA)
where:
Base-Base interactions energy: -232.394
where: short stacking energy: -104.051
Base-Backbone interact. energy: -0.034
local terms energy: -131.159006
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -19.536
Dist. restrs. and SS energy: 6.215 (S_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: 258
Temperature: 1.300000
Total energy: -297.965201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.965201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.694423 (E_RNA)
where:
Base-Base interactions energy: -185.966
where: short stacking energy: -98.590
Base-Backbone interact. energy: -0.411
local terms energy: -119.316829
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -36.721
flat angles C4'-P-C4' energy: -21.527
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -25.970
Dist. restrs. and SS energy: 7.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -302.458157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.458157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.315158 (E_RNA)
where:
Base-Base interactions energy: -194.588
where: short stacking energy: -96.388
Base-Backbone interact. energy: -0.052
local terms energy: -115.675514
where:
bonds (distance) C4'-P energy: -18.716
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -12.689
Dist. restrs. and SS energy: 7.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -585.128222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.128222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.312964 (E_RNA)
where:
Base-Base interactions energy: -404.398
where: short stacking energy: -179.964
Base-Backbone interact. energy: -0.315
local terms energy: -186.599963
where:
bonds (distance) C4'-P energy: -33.895
bonds (distance) P-C4' energy: -34.680
flat angles C4'-P-C4' energy: -39.814
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -54.006
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -535.814319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.814319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.341853 (E_RNA)
where:
Base-Base interactions energy: -367.159
where: short stacking energy: -158.676
Base-Backbone interact. energy: -0.915
local terms energy: -174.268397
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 6.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -507.618616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.825131 (E_RNA)
where:
Base-Base interactions energy: -350.761
where: short stacking energy: -138.762
Base-Backbone interact. energy: -0.103
local terms energy: -162.961940
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -37.425
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -536.263682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.263682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.818415 (E_RNA)
where:
Base-Base interactions energy: -368.146
where: short stacking energy: -163.727
Base-Backbone interact. energy: -0.017
local terms energy: -175.655274
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -54.669
Dist. restrs. and SS energy: 7.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -499.908114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.908114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.415087 (E_RNA)
where:
Base-Base interactions energy: -338.761
where: short stacking energy: -150.725
Base-Backbone interact. energy: 0.333
local terms energy: -168.986422
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -33.910
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 7.507 (S_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: -483.737829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.737829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.791438 (E_RNA)
where:
Base-Base interactions energy: -338.197
where: short stacking energy: -134.347
Base-Backbone interact. energy: -0.632
local terms energy: -151.962670
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -33.407
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -38.127
Dist. restrs. and SS energy: 7.054 (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: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -429.201179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.201179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.162690 (E_RNA)
where:
Base-Base interactions energy: -278.514
where: short stacking energy: -125.849
Base-Backbone interact. energy: -0.461
local terms energy: -157.187731
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -42.983
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -351.978792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.207823 (E_RNA)
where:
Base-Base interactions energy: -239.284
where: short stacking energy: -100.195
Base-Backbone interact. energy: 4.222
local terms energy: -124.145200
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -25.169
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -29.097
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -293.271451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.064347 (E_RNA)
where:
Base-Base interactions energy: -174.791
where: short stacking energy: -85.532
Base-Backbone interact. energy: -0.308
local terms energy: -124.965025
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -11.156
tors. eta vs tors. theta energy: -19.183
Dist. restrs. and SS energy: 6.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -298.592752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.592752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.008209 (E_RNA)
where:
Base-Base interactions energy: -182.698
where: short stacking energy: -73.937
Base-Backbone interact. energy: 1.713
local terms energy: -124.023612
where:
bonds (distance) C4'-P energy: -33.585
bonds (distance) P-C4' energy: -37.011
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -10.295
tors. eta vs tors. theta energy: -19.906
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -579.287881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.287881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.967349 (E_RNA)
where:
Base-Base interactions energy: -400.275
where: short stacking energy: -158.340
Base-Backbone interact. energy: -1.418
local terms energy: -184.274096
where:
bonds (distance) C4'-P energy: -33.986
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -28.493
tors. eta vs tors. theta energy: -55.020
Dist. restrs. and SS energy: 6.679 (S_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: 260
Temperature: 0.950000
Total energy: -542.087221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.044262 (E_RNA)
where:
Base-Base interactions energy: -372.253
where: short stacking energy: -162.756
Base-Backbone interact. energy: -0.409
local terms energy: -177.578280
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -39.344
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -51.603
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -556.829850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.063670 (E_RNA)
where:
Base-Base interactions energy: -375.559
where: short stacking energy: -171.285
Base-Backbone interact. energy: -0.019
local terms energy: -189.393061
where:
bonds (distance) C4'-P energy: -35.020
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -40.792
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -54.282
Dist. restrs. and SS energy: 7.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -490.595424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.595424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.513651 (E_RNA)
where:
Base-Base interactions energy: -341.605
where: short stacking energy: -148.768
Base-Backbone interact. energy: -0.120
local terms energy: -155.789339
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -35.926
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -27.486
tors. eta vs tors. theta energy: -38.023
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -493.485999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.485999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.937109 (E_RNA)
where:
Base-Base interactions energy: -337.160
where: short stacking energy: -144.473
Base-Backbone interact. energy: -0.218
local terms energy: -162.558903
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -33.974
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 6.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -479.702879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.702879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.206992 (E_RNA)
where:
Base-Base interactions energy: -331.695
where: short stacking energy: -142.728
Base-Backbone interact. energy: -0.177
local terms energy: -154.334609
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -422.873880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.480342 (E_RNA)
where:
Base-Base interactions energy: -276.610
where: short stacking energy: -115.960
Base-Backbone interact. energy: -0.308
local terms energy: -152.562729
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -38.171
Dist. restrs. and SS energy: 6.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -328.181381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.982147 (E_RNA)
where:
Base-Base interactions energy: -219.706
where: short stacking energy: -108.915
Base-Backbone interact. energy: 1.650
local terms energy: -115.925406
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -21.178
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -26.662
Dist. restrs. and SS energy: 5.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -309.481460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.481460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.308875 (E_RNA)
where:
Base-Base interactions energy: -181.268
where: short stacking energy: -83.698
Base-Backbone interact. energy: 1.238
local terms energy: -136.277926
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -18.118
Dist. restrs. and SS energy: 6.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -296.799569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.799569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.445525 (E_RNA)
where:
Base-Base interactions energy: -184.290
where: short stacking energy: -79.279
Base-Backbone interact. energy: -0.396
local terms energy: -118.759772
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -14.850
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -579.965105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.965105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.657112 (E_RNA)
where:
Base-Base interactions energy: -393.339
where: short stacking energy: -174.280
Base-Backbone interact. energy: -0.180
local terms energy: -194.174264
where:
bonds (distance) C4'-P energy: -34.350
bonds (distance) P-C4' energy: -34.380
flat angles C4'-P-C4' energy: -39.938
flat angles P-C4'-P energy: -29.578
tors. eta vs tors. theta energy: -55.928
Dist. restrs. and SS energy: 7.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -569.846039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.846039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.161483 (E_RNA)
where:
Base-Base interactions energy: -386.156
where: short stacking energy: -174.053
Base-Backbone interact. energy: -0.054
local terms energy: -190.008992
where:
bonds (distance) C4'-P energy: -34.354
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -37.244
flat angles P-C4'-P energy: -29.173
tors. eta vs tors. theta energy: -57.752
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -526.408341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.408341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.876804 (E_RNA)
where:
Base-Base interactions energy: -369.274
where: short stacking energy: -141.129
Base-Backbone interact. energy: 0.044
local terms energy: -163.647084
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -28.219
tors. eta vs tors. theta energy: -44.461
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -522.650989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.650989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.264633 (E_RNA)
where:
Base-Base interactions energy: -370.084
where: short stacking energy: -151.243
Base-Backbone interact. energy: -0.317
local terms energy: -159.871316
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -48.307
Dist. restrs. and SS energy: 7.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -487.428333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.512222 (E_RNA)
where:
Base-Base interactions energy: -333.014
where: short stacking energy: -134.613
Base-Backbone interact. energy: -0.242
local terms energy: -160.256601
where:
bonds (distance) C4'-P energy: -31.849
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -41.298
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -507.064004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.064004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.588723 (E_RNA)
where:
Base-Base interactions energy: -346.376
where: short stacking energy: -147.521
Base-Backbone interact. energy: -0.309
local terms energy: -167.904181
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 7.525 (S_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: 261
Temperature: 1.200000
Total energy: -400.150649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.150649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.548147 (E_RNA)
where:
Base-Base interactions energy: -264.449
where: short stacking energy: -109.854
Base-Backbone interact. energy: -1.136
local terms energy: -141.468401
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -31.589
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -351.098193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.764761 (E_RNA)
where:
Base-Base interactions energy: -219.558
where: short stacking energy: -102.108
Base-Backbone interact. energy: 1.665
local terms energy: -139.871488
where:
bonds (distance) C4'-P energy: -28.195
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -23.656
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -319.834516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.834516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.728141 (E_RNA)
where:
Base-Base interactions energy: -206.321
where: short stacking energy: -81.936
Base-Backbone interact. energy: 3.262
local terms energy: -123.668860
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -35.584
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -11.173
Dist. restrs. and SS energy: 6.894 (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: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -325.025575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.025575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.864815 (E_RNA)
where:
Base-Base interactions energy: -206.888
where: short stacking energy: -84.920
Base-Backbone interact. energy: -0.534
local terms energy: -125.895748
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -16.061
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -572.669878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.669878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.349696 (E_RNA)
where:
Base-Base interactions energy: -384.919
where: short stacking energy: -173.633
Base-Backbone interact. energy: -0.243
local terms energy: -194.188613
where:
bonds (distance) C4'-P energy: -32.627
bonds (distance) P-C4' energy: -34.960
flat angles C4'-P-C4' energy: -38.815
flat angles P-C4'-P energy: -29.210
tors. eta vs tors. theta energy: -58.577
Dist. restrs. and SS energy: 6.680 (S_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: 262
Temperature: 0.950000
Total energy: -577.100555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.100555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.542892 (E_RNA)
where:
Base-Base interactions energy: -404.754
where: short stacking energy: -179.464
Base-Backbone interact. energy: -0.487
local terms energy: -179.735793
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -37.121
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -59.026
Dist. restrs. and SS energy: 7.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -522.547529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.547529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.771160 (E_RNA)
where:
Base-Base interactions energy: -352.389
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.163
local terms energy: -177.219628
where:
bonds (distance) C4'-P energy: -34.489
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -30.791
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -508.618399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.679477 (E_RNA)
where:
Base-Base interactions energy: -353.638
where: short stacking energy: -164.072
Base-Backbone interact. energy: -0.350
local terms energy: -161.830320
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -52.579
Dist. restrs. and SS energy: 7.061 (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: 5
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -504.851706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.851706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.239562 (E_RNA)
where:
Base-Base interactions energy: -347.397
where: short stacking energy: -151.296
Base-Backbone interact. energy: -1.494
local terms energy: -162.348674
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -52.237
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -457.232274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.232274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.082921 (E_RNA)
where:
Base-Base interactions energy: -312.391
where: short stacking energy: -132.544
Base-Backbone interact. energy: -0.097
local terms energy: -152.594560
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -36.158
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -39.958
Dist. restrs. and SS energy: 7.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -426.756870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.130449 (E_RNA)
where:
Base-Base interactions energy: -281.080
where: short stacking energy: -118.341
Base-Backbone interact. energy: -0.686
local terms energy: -152.364825
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -35.967
flat angles C4'-P-C4' energy: -22.952
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -309.186913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.450177 (E_RNA)
where:
Base-Base interactions energy: -184.465
where: short stacking energy: -90.472
Base-Backbone interact. energy: -0.659
local terms energy: -132.325771
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -36.561
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -18.441
Dist. restrs. and SS energy: 8.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -300.941554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.316127 (E_RNA)
where:
Base-Base interactions energy: -182.821
where: short stacking energy: -84.005
Base-Backbone interact. energy: -0.180
local terms energy: -123.315659
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -36.295
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -15.360
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -296.442905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.442905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.287813 (E_RNA)
where:
Base-Base interactions energy: -203.090
where: short stacking energy: -98.970
Base-Backbone interact. energy: 1.570
local terms energy: -101.768778
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -19.728
flat angles P-C4'-P energy: -16.024
tors. eta vs tors. theta energy: -20.676
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -589.773261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.773261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.612731 (E_RNA)
where:
Base-Base interactions energy: -398.745
where: short stacking energy: -171.549
Base-Backbone interact. energy: -0.678
local terms energy: -197.189149
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -40.253
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -28.190
tors. eta vs tors. theta energy: -60.001
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -560.981997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.981997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.052147 (E_RNA)
where:
Base-Base interactions energy: -391.557
where: short stacking energy: -170.332
Base-Backbone interact. energy: -0.047
local terms energy: -176.179367
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -34.923
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -55.120
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -540.065495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.065495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.344400 (E_RNA)
where:
Base-Base interactions energy: -369.413
where: short stacking energy: -169.070
Base-Backbone interact. energy: -0.148
local terms energy: -178.368509
where:
bonds (distance) C4'-P energy: -36.337
bonds (distance) P-C4' energy: -36.796
flat angles C4'-P-C4' energy: -36.890
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -524.782358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.092011 (E_RNA)
where:
Base-Base interactions energy: -355.833
where: short stacking energy: -165.425
Base-Backbone interact. energy: -0.021
local terms energy: -176.237655
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -36.011
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -52.247
Dist. restrs. and SS energy: 7.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -438.483168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.483168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.913602 (E_RNA)
where:
Base-Base interactions energy: -285.621
where: short stacking energy: -122.027
Base-Backbone interact. energy: -0.341
local terms energy: -158.951544
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -39.201
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -39.107
Dist. restrs. and SS energy: 6.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -479.205529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.205529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.552427 (E_RNA)
where:
Base-Base interactions energy: -323.832
where: short stacking energy: -141.987
Base-Backbone interact. energy: 0.205
local terms energy: -161.925251
where:
bonds (distance) C4'-P energy: -35.202
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -35.462
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -40.747
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -455.674867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.628106 (E_RNA)
where:
Base-Base interactions energy: -308.202
where: short stacking energy: -136.429
Base-Backbone interact. energy: -1.334
local terms energy: -153.091595
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -35.933
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -40.315
Dist. restrs. and SS energy: 6.953 (S_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: 263
Temperature: 1.250000
Total energy: -320.622763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.622763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.757483 (E_RNA)
where:
Base-Base interactions energy: -203.999
where: short stacking energy: -84.947
Base-Backbone interact. energy: 0.993
local terms energy: -124.751042
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -35.623
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -18.346
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -323.563530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.563530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.981219 (E_RNA)
where:
Base-Base interactions energy: -202.854
where: short stacking energy: -101.702
Base-Backbone interact. energy: 0.029
local terms energy: -128.156344
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -33.926
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -23.065
Dist. restrs. and SS energy: 7.418 (S_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: 263
Temperature: 1.350000
Total energy: -345.732091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.393898 (E_RNA)
where:
Base-Base interactions energy: -232.978
where: short stacking energy: -105.449
Base-Backbone interact. energy: 1.642
local terms energy: -121.058724
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -20.858
Dist. restrs. and SS energy: 6.662 (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: 264
Temperature: 0.900000
Total energy: -584.868218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.868218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.814860 (E_RNA)
where:
Base-Base interactions energy: -407.325
where: short stacking energy: -184.649
Base-Backbone interact. energy: -0.017
local terms energy: -185.473104
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -39.024
flat angles P-C4'-P energy: -31.038
tors. eta vs tors. theta energy: -55.861
Dist. restrs. and SS energy: 7.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -563.325342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.325342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.875004 (E_RNA)
where:
Base-Base interactions energy: -383.023
where: short stacking energy: -169.110
Base-Backbone interact. energy: -0.039
local terms energy: -188.796888
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -37.751
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -58.393
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -541.857320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.857320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.666507 (E_RNA)
where:
Base-Base interactions energy: -372.113
where: short stacking energy: -163.746
Base-Backbone interact. energy: -0.020
local terms energy: -176.533512
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -36.078
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -51.070
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -522.075605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.075605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.279705 (E_RNA)
where:
Base-Base interactions energy: -363.643
where: short stacking energy: -161.009
Base-Backbone interact. energy: 2.805
local terms energy: -168.612762
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -34.375
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -52.989
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -506.546135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.546135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.984266 (E_RNA)
where:
Base-Base interactions energy: -353.557
where: short stacking energy: -130.177
Base-Backbone interact. energy: -0.523
local terms energy: -158.905159
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -454.559179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.559179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.578039 (E_RNA)
where:
Base-Base interactions energy: -310.074
where: short stacking energy: -126.096
Base-Backbone interact. energy: -1.764
local terms energy: -150.740279
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -34.075
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -40.437
Dist. restrs. and SS energy: 8.019 (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: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -435.797360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.797360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.581536 (E_RNA)
where:
Base-Base interactions energy: -294.865
where: short stacking energy: -133.183
Base-Backbone interact. energy: -0.323
local terms energy: -147.393732
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -20.602
tors. eta vs tors. theta energy: -36.543
Dist. restrs. and SS energy: 6.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -351.537396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.537396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.162363 (E_RNA)
where:
Base-Base interactions energy: -239.703
where: short stacking energy: -102.844
Base-Backbone interact. energy: 0.283
local terms energy: -120.836113
where:
bonds (distance) C4'-P energy: -34.142
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -10.843
tors. eta vs tors. theta energy: -21.991
Dist. restrs. and SS energy: 7.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -351.315072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.315011 (E_RNA)
where:
Base-Base interactions energy: -224.035
where: short stacking energy: -110.021
Base-Backbone interact. energy: -0.392
local terms energy: -134.887947
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -29.546
Dist. restrs. and SS energy: 8.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -331.949489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.949489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.410700 (E_RNA)
where:
Base-Base interactions energy: -209.808
where: short stacking energy: -85.253
Base-Backbone interact. energy: -0.327
local terms energy: -132.753078
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -37.216
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -21.851
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -586.004324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.494198 (E_RNA)
where:
Base-Base interactions energy: -399.168
where: short stacking energy: -173.769
Base-Backbone interact. energy: -0.090
local terms energy: -193.236812
where:
bonds (distance) C4'-P energy: -35.985
bonds (distance) P-C4' energy: -36.070
flat angles C4'-P-C4' energy: -40.614
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -54.541
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -548.036305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.708852 (E_RNA)
where:
Base-Base interactions energy: -372.772
where: short stacking energy: -159.484
Base-Backbone interact. energy: -0.622
local terms energy: -181.314409
where:
bonds (distance) C4'-P energy: -35.083
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -50.862
Dist. restrs. and SS energy: 6.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -562.861567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.861567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.679214 (E_RNA)
where:
Base-Base interactions energy: -378.728
where: short stacking energy: -171.080
Base-Backbone interact. energy: 0.479
local terms energy: -191.942517
where:
bonds (distance) C4'-P energy: -32.600
bonds (distance) P-C4' energy: -35.888
flat angles C4'-P-C4' energy: -38.648
flat angles P-C4'-P energy: -29.666
tors. eta vs tors. theta energy: -55.140
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -517.292775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.292775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.995147 (E_RNA)
where:
Base-Base interactions energy: -349.496
where: short stacking energy: -146.192
Base-Backbone interact. energy: -0.113
local terms energy: -175.386816
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -39.031
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -45.190
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -487.108421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.108421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.525079 (E_RNA)
where:
Base-Base interactions energy: -333.703
where: short stacking energy: -141.026
Base-Backbone interact. energy: -0.096
local terms energy: -159.725767
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -49.033
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -450.287535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.287535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.957701 (E_RNA)
where:
Base-Base interactions energy: -297.857
where: short stacking energy: -127.818
Base-Backbone interact. energy: 0.100
local terms energy: -159.201154
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -37.810
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -38.581
Dist. restrs. and SS energy: 6.670 (S_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: 265
Temperature: 1.200000
Total energy: -392.340771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.340771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.834810 (E_RNA)
where:
Base-Base interactions energy: -256.774
where: short stacking energy: -117.511
Base-Backbone interact. energy: -0.252
local terms energy: -142.857135
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -38.814
Dist. restrs. and SS energy: 7.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -357.672548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.223160 (E_RNA)
where:
Base-Base interactions energy: -225.915
where: short stacking energy: -114.914
Base-Backbone interact. energy: 2.196
local terms energy: -141.504354
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -36.079
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -28.235
Dist. restrs. and SS energy: 7.551 (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: 265
Temperature: 1.300000
Total energy: -332.613859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.868784 (E_RNA)
where:
Base-Base interactions energy: -219.308
where: short stacking energy: -88.647
Base-Backbone interact. energy: -0.715
local terms energy: -119.846211
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -23.643
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -25.019
Dist. restrs. and SS energy: 7.255 (S_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: -310.303518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.303518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.183823 (E_RNA)
where:
Base-Base interactions energy: -193.404
where: short stacking energy: -81.629
Base-Backbone interact. energy: -0.200
local terms energy: -123.579557
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -13.309
Dist. restrs. and SS energy: 6.880 (S_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: -571.762427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.762427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.382086 (E_RNA)
where:
Base-Base interactions energy: -403.840
where: short stacking energy: -183.543
Base-Backbone interact. energy: -0.177
local terms energy: -174.364455
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -551.370857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.370857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.172039 (E_RNA)
where:
Base-Base interactions energy: -382.227
where: short stacking energy: -166.989
Base-Backbone interact. energy: -0.098
local terms energy: -175.847539
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -37.124
flat angles P-C4'-P energy: -28.770
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -566.015815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.223364 (E_RNA)
where:
Base-Base interactions energy: -401.057
where: short stacking energy: -163.017
Base-Backbone interact. energy: 0.340
local terms energy: -173.342142
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -52.761
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -520.453486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.453486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.066231 (E_RNA)
where:
Base-Base interactions energy: -348.641
where: short stacking energy: -143.393
Base-Backbone interact. energy: -0.607
local terms energy: -177.818472
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -35.953
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -27.928
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -473.827301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.827301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.492166 (E_RNA)
where:
Base-Base interactions energy: -315.228
where: short stacking energy: -132.762
Base-Backbone interact. energy: 1.124
local terms energy: -166.387998
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -35.186
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -41.783
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -482.058313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.058313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.229858 (E_RNA)
where:
Base-Base interactions energy: -338.305
where: short stacking energy: -149.991
Base-Backbone interact. energy: -0.222
local terms energy: -149.702031
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -424.306378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.306378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.446093 (E_RNA)
where:
Base-Base interactions energy: -286.935
where: short stacking energy: -134.496
Base-Backbone interact. energy: -0.861
local terms energy: -142.649889
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 6.140 (S_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: 266
Temperature: 1.250000
Total energy: -373.797110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.797110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.633382 (E_RNA)
where:
Base-Base interactions energy: -233.101
where: short stacking energy: -104.018
Base-Backbone interact. energy: 0.025
local terms energy: -147.557539
where:
bonds (distance) C4'-P energy: -30.712
bonds (distance) P-C4' energy: -34.967
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -33.684
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -325.057310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.057310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.582577 (E_RNA)
where:
Base-Base interactions energy: -207.625
where: short stacking energy: -105.878
Base-Backbone interact. energy: -0.720
local terms energy: -123.238196
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -16.053
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -20.004
Dist. restrs. and SS energy: 6.525 (S_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: 266
Temperature: 1.350000
Total energy: -321.891505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.891505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.933280 (E_RNA)
where:
Base-Base interactions energy: -196.791
where: short stacking energy: -97.143
Base-Backbone interact. energy: -0.453
local terms energy: -131.689027
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -28.361
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -584.891488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.891488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.284316 (E_RNA)
where:
Base-Base interactions energy: -398.973
where: short stacking energy: -174.239
Base-Backbone interact. energy: -1.096
local terms energy: -193.215364
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -57.964
Dist. restrs. and SS energy: 8.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -577.105735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.407243 (E_RNA)
where:
Base-Base interactions energy: -398.321
where: short stacking energy: -178.248
Base-Backbone interact. energy: -0.027
local terms energy: -186.058962
where:
bonds (distance) C4'-P energy: -35.324
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -61.957
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: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -516.861610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.066685 (E_RNA)
where:
Base-Base interactions energy: -338.692
where: short stacking energy: -155.442
Base-Backbone interact. energy: -0.217
local terms energy: -184.157067
where:
bonds (distance) C4'-P energy: -36.824
bonds (distance) P-C4' energy: -37.791
flat angles C4'-P-C4' energy: -37.829
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 6.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -477.814358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.814358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.756758 (E_RNA)
where:
Base-Base interactions energy: -316.079
where: short stacking energy: -151.035
Base-Backbone interact. energy: -0.045
local terms energy: -169.076127
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -37.426
flat angles C4'-P-C4' energy: -35.893
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -44.742
Dist. restrs. and SS energy: 6.942 (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: 6
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -513.471071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.968150 (E_RNA)
where:
Base-Base interactions energy: -344.324
where: short stacking energy: -153.258
Base-Backbone interact. energy: 0.288
local terms energy: -175.932041
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -34.841
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -424.213988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.533390 (E_RNA)
where:
Base-Base interactions energy: -271.217
where: short stacking energy: -131.121
Base-Backbone interact. energy: -0.074
local terms energy: -160.745933
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -37.092
flat angles P-C4'-P energy: -25.521
tors. eta vs tors. theta energy: -37.816
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -454.117271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.117271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.340379 (E_RNA)
where:
Base-Base interactions energy: -309.204
where: short stacking energy: -125.475
Base-Backbone interact. energy: -0.544
local terms energy: -150.592790
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -33.732
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -36.653
Dist. restrs. and SS energy: 6.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -337.587118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.935735 (E_RNA)
where:
Base-Base interactions energy: -220.580
where: short stacking energy: -92.113
Base-Backbone interact. energy: -1.230
local terms energy: -122.125375
where:
bonds (distance) C4'-P energy: -33.792
bonds (distance) P-C4' energy: -37.567
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -19.904
Dist. restrs. and SS energy: 6.349 (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: 10
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -328.470056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.945820 (E_RNA)
where:
Base-Base interactions energy: -207.501
where: short stacking energy: -96.953
Base-Backbone interact. energy: -1.215
local terms energy: -126.229469
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -24.412
Dist. restrs. and SS energy: 6.476 (S_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: 267
Temperature: 1.350000
Total energy: -286.627276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.627276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.891828 (E_RNA)
where:
Base-Base interactions energy: -177.917
where: short stacking energy: -83.551
Base-Backbone interact. energy: -0.481
local terms energy: -114.494628
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -14.588
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -591.400163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.400163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.076901 (E_RNA)
where:
Base-Base interactions energy: -405.562
where: short stacking energy: -174.239
Base-Backbone interact. energy: -0.350
local terms energy: -192.164103
where:
bonds (distance) C4'-P energy: -33.767
bonds (distance) P-C4' energy: -36.411
flat angles C4'-P-C4' energy: -37.605
flat angles P-C4'-P energy: -27.543
tors. eta vs tors. theta energy: -56.838
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -571.966097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.966097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.087929 (E_RNA)
where:
Base-Base interactions energy: -386.326
where: short stacking energy: -174.022
Base-Backbone interact. energy: -0.001
local terms energy: -191.761006
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -36.279
flat angles C4'-P-C4' energy: -36.601
flat angles P-C4'-P energy: -32.052
tors. eta vs tors. theta energy: -55.630
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -534.367689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.367689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.737322 (E_RNA)
where:
Base-Base interactions energy: -369.245
where: short stacking energy: -145.425
Base-Backbone interact. energy: -0.419
local terms energy: -171.073351
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 6.370 (S_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: 268
Temperature: 1.050000
Total energy: -492.720358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.720358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.345585 (E_RNA)
where:
Base-Base interactions energy: -326.720
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.016
local terms energy: -173.609665
where:
bonds (distance) C4'-P energy: -32.910
bonds (distance) P-C4' energy: -34.102
flat angles C4'-P-C4' energy: -38.885
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 7.625 (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: 6
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -497.582890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.614317 (E_RNA)
where:
Base-Base interactions energy: -345.090
where: short stacking energy: -146.060
Base-Backbone interact. energy: -0.550
local terms energy: -158.974052
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -35.199
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -39.564
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -420.738841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.982866 (E_RNA)
where:
Base-Base interactions energy: -264.086
where: short stacking energy: -121.169
Base-Backbone interact. energy: -0.585
local terms energy: -162.589567
where:
bonds (distance) C4'-P energy: -36.755
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -31.875
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -474.020817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.283216 (E_RNA)
where:
Base-Base interactions energy: -311.415
where: short stacking energy: -130.022
Base-Backbone interact. energy: -0.195
local terms energy: -168.673501
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -36.998
flat angles P-C4'-P energy: -27.866
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -326.220996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.977426 (E_RNA)
where:
Base-Base interactions energy: -196.143
where: short stacking energy: -96.110
Base-Backbone interact. energy: 5.358
local terms energy: -142.191680
where:
bonds (distance) C4'-P energy: -33.668
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -21.951
Dist. restrs. and SS energy: 6.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -350.380449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.758936 (E_RNA)
where:
Base-Base interactions energy: -217.843
where: short stacking energy: -101.483
Base-Backbone interact. energy: -0.149
local terms energy: -139.766900
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -26.176
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -31.262
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -245.341456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.856116 (E_RNA)
where:
Base-Base interactions energy: -122.602
where: short stacking energy: -73.430
Base-Backbone interact. energy: -0.166
local terms energy: -129.103346
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -37.633
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -576.714033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.714033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.288150 (E_RNA)
where:
Base-Base interactions energy: -395.950
where: short stacking energy: -173.910
Base-Backbone interact. energy: 0.300
local terms energy: -188.638340
where:
bonds (distance) C4'-P energy: -35.372
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -38.854
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -57.747
Dist. restrs. and SS energy: 7.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -584.078171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.078171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.570532 (E_RNA)
where:
Base-Base interactions energy: -405.360
where: short stacking energy: -186.469
Base-Backbone interact. energy: -0.006
local terms energy: -185.204895
where:
bonds (distance) C4'-P energy: -29.938
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -40.160
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -57.488
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -513.200879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.200879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.360254 (E_RNA)
where:
Base-Base interactions energy: -336.415
where: short stacking energy: -151.452
Base-Backbone interact. energy: -0.365
local terms energy: -183.580518
where:
bonds (distance) C4'-P energy: -39.559
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -48.040
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: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -513.519135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.519135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.187083 (E_RNA)
where:
Base-Base interactions energy: -343.682
where: short stacking energy: -162.348
Base-Backbone interact. energy: -1.069
local terms energy: -175.828257
where:
bonds (distance) C4'-P energy: -39.487
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -38.068
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -470.729209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.729209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.521375 (E_RNA)
where:
Base-Base interactions energy: -322.353
where: short stacking energy: -143.647
Base-Backbone interact. energy: 1.493
local terms energy: -156.661235
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -32.874
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 6.792 (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: 4
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -460.503756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.013719 (E_RNA)
where:
Base-Base interactions energy: -313.586
where: short stacking energy: -139.969
Base-Backbone interact. energy: -0.566
local terms energy: -152.861058
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -15.809
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 6.510 (S_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: 269
Temperature: 1.200000
Total energy: -404.295470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.282253 (E_RNA)
where:
Base-Base interactions energy: -259.682
where: short stacking energy: -111.766
Base-Backbone interact. energy: -0.951
local terms energy: -151.418291
where:
bonds (distance) C4'-P energy: -31.735
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -37.964
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -25.528
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -361.547648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.547648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.946576 (E_RNA)
where:
Base-Base interactions energy: -240.388
where: short stacking energy: -109.258
Base-Backbone interact. energy: 1.323
local terms energy: -128.881744
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -26.267
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -27.078
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: 9, replica: 10
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -319.120867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.120867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.866388 (E_RNA)
where:
Base-Base interactions energy: -208.613
where: short stacking energy: -95.223
Base-Backbone interact. energy: 0.046
local terms energy: -117.299036
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -34.717
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -12.567
tors. eta vs tors. theta energy: -20.815
Dist. restrs. and SS energy: 6.746 (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: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -212.198865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.603596 (E_RNA)
where:
Base-Base interactions energy: -106.499
where: short stacking energy: -65.533
Base-Backbone interact. energy: 0.167
local terms energy: -115.133596
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -35.918
flat angles C4'-P-C4' energy: -23.137
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -11.542
Dist. restrs. and SS energy: 8.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -577.893875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.504541 (E_RNA)
where:
Base-Base interactions energy: -403.855
where: short stacking energy: -171.311
Base-Backbone interact. energy: -0.153
local terms energy: -180.496547
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -40.981
flat angles C4'-P-C4' energy: -37.349
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -53.739
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -565.210260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.210260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.962349 (E_RNA)
where:
Base-Base interactions energy: -382.714
where: short stacking energy: -165.747
Base-Backbone interact. energy: -0.001
local terms energy: -188.246930
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -34.285
flat angles C4'-P-C4' energy: -41.701
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -56.499
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -529.414568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.414568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.046809 (E_RNA)
where:
Base-Base interactions energy: -359.752
where: short stacking energy: -159.601
Base-Backbone interact. energy: -0.005
local terms energy: -177.553093
where:
bonds (distance) C4'-P energy: -32.803
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -38.229
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -54.024
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -520.060371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.060371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.765259 (E_RNA)
where:
Base-Base interactions energy: -353.075
where: short stacking energy: -152.837
Base-Backbone interact. energy: 0.267
local terms energy: -173.957577
where:
bonds (distance) C4'-P energy: -31.963
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -38.882
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -43.779
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -470.969933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.247836 (E_RNA)
where:
Base-Base interactions energy: -319.830
where: short stacking energy: -132.812
Base-Backbone interact. energy: 0.640
local terms energy: -159.057988
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -44.405
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -449.587621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.003790 (E_RNA)
where:
Base-Base interactions energy: -312.838
where: short stacking energy: -118.171
Base-Backbone interact. energy: -0.541
local terms energy: -143.624480
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -38.761
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -368.734899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.070665 (E_RNA)
where:
Base-Base interactions energy: -236.479
where: short stacking energy: -109.452
Base-Backbone interact. energy: 0.952
local terms energy: -139.543738
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -33.027
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -410.923439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.923439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.349376 (E_RNA)
where:
Base-Base interactions energy: -269.503
where: short stacking energy: -126.893
Base-Backbone interact. energy: -0.159
local terms energy: -147.687823
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -39.662
Dist. restrs. and SS energy: 6.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -322.836351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.836351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.195639 (E_RNA)
where:
Base-Base interactions energy: -217.183
where: short stacking energy: -101.630
Base-Backbone interact. energy: -0.170
local terms energy: -113.842184
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -23.933
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -18.635
Dist. restrs. and SS energy: 8.359 (S_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: 270
Temperature: 1.350000
Total energy: -266.233731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.233731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.079435 (E_RNA)
where:
Base-Base interactions energy: -158.226
where: short stacking energy: -67.061
Base-Backbone interact. energy: 0.291
local terms energy: -115.144681
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -18.731
Dist. restrs. and SS energy: 6.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -579.949840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.949840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.559183 (E_RNA)
where:
Base-Base interactions energy: -406.824
where: short stacking energy: -166.863
Base-Backbone interact. energy: -0.140
local terms energy: -179.595835
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -37.003
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -27.658
tors. eta vs tors. theta energy: -53.090
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -568.418093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.658841 (E_RNA)
where:
Base-Base interactions energy: -391.701
where: short stacking energy: -176.862
Base-Backbone interact. energy: -0.527
local terms energy: -185.325962
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -38.623
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -60.196
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -526.512951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.332951 (E_RNA)
where:
Base-Base interactions energy: -363.208
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.069
local terms energy: -169.096774
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -38.317
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -51.250
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -491.019700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.229460 (E_RNA)
where:
Base-Base interactions energy: -330.464
where: short stacking energy: -140.985
Base-Backbone interact. energy: -0.153
local terms energy: -168.612016
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -35.827
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -41.579
Dist. restrs. and SS energy: 8.210 (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: 5
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -509.572735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.572735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.586233 (E_RNA)
where:
Base-Base interactions energy: -343.902
where: short stacking energy: -144.392
Base-Backbone interact. energy: -1.116
local terms energy: -171.568703
where:
bonds (distance) C4'-P energy: -32.076
bonds (distance) P-C4' energy: -38.061
flat angles C4'-P-C4' energy: -36.311
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -46.544
Dist. restrs. and SS energy: 7.013 (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: 4
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -449.824027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.466453 (E_RNA)
where:
Base-Base interactions energy: -325.725
where: short stacking energy: -134.650
Base-Backbone interact. energy: 1.139
local terms energy: -132.880695
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -35.456
Dist. restrs. and SS energy: 7.642 (S_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: 271
Temperature: 1.200000
Total energy: -367.551264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.961127 (E_RNA)
where:
Base-Base interactions energy: -235.865
where: short stacking energy: -100.364
Base-Backbone interact. energy: 0.642
local terms energy: -138.738174
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -27.954
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -332.844325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.844325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.715847 (E_RNA)
where:
Base-Base interactions energy: -221.249
where: short stacking energy: -111.712
Base-Backbone interact. energy: -0.458
local terms energy: -117.009211
where:
bonds (distance) C4'-P energy: -33.899
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -21.568
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -341.117569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.117569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.369347 (E_RNA)
where:
Base-Base interactions energy: -221.492
where: short stacking energy: -99.604
Base-Backbone interact. energy: -0.218
local terms energy: -126.360065
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -21.550
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -289.895198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.560197 (E_RNA)
where:
Base-Base interactions energy: -182.268
where: short stacking energy: -87.291
Base-Backbone interact. energy: -0.287
local terms energy: -115.005506
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -11.528
tors. eta vs tors. theta energy: -17.498
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -590.801184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.801184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.369602 (E_RNA)
where:
Base-Base interactions energy: -410.443
where: short stacking energy: -183.175
Base-Backbone interact. energy: -0.507
local terms energy: -186.419079
where:
bonds (distance) C4'-P energy: -33.269
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -62.186
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -555.864285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.783399 (E_RNA)
where:
Base-Base interactions energy: -375.897
where: short stacking energy: -166.818
Base-Backbone interact. energy: -0.216
local terms energy: -185.670708
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -34.917
flat angles C4'-P-C4' energy: -37.872
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -59.368
Dist. restrs. and SS energy: 5.919 (S_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: 272
Temperature: 1.000000
Total energy: -533.814081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.547508 (E_RNA)
where:
Base-Base interactions energy: -358.920
where: short stacking energy: -151.412
Base-Backbone interact. energy: -0.192
local terms energy: -180.435382
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -37.520
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -51.642
Dist. restrs. and SS energy: 5.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -502.847959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.847959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.144656 (E_RNA)
where:
Base-Base interactions energy: -339.012
where: short stacking energy: -150.099
Base-Backbone interact. energy: -0.060
local terms energy: -171.072675
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -37.974
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -516.938280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.938280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.233222 (E_RNA)
where:
Base-Base interactions energy: -362.343
where: short stacking energy: -155.207
Base-Backbone interact. energy: -0.305
local terms energy: -161.584630
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -26.726
tors. eta vs tors. theta energy: -52.077
Dist. restrs. and SS energy: 7.295 (S_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: 272
Temperature: 1.150000
Total energy: -450.557446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.557446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.427192 (E_RNA)
where:
Base-Base interactions energy: -315.840
where: short stacking energy: -138.571
Base-Backbone interact. energy: 2.278
local terms energy: -143.865018
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -38.856
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 6.870 (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: 7
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -356.552083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.562489 (E_RNA)
where:
Base-Base interactions energy: -220.457
where: short stacking energy: -94.827
Base-Backbone interact. energy: -0.408
local terms energy: -142.697936
where:
bonds (distance) C4'-P energy: -32.950
bonds (distance) P-C4' energy: -34.200
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -28.277
Dist. restrs. and SS energy: 7.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -358.838985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.360922 (E_RNA)
where:
Base-Base interactions energy: -234.145
where: short stacking energy: -109.295
Base-Backbone interact. energy: -0.108
local terms energy: -131.107943
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -13.415
tors. eta vs tors. theta energy: -27.926
Dist. restrs. and SS energy: 6.522 (S_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: 272
Temperature: 1.300000
Total energy: -299.719106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.788206 (E_RNA)
where:
Base-Base interactions energy: -192.369
where: short stacking energy: -74.172
Base-Backbone interact. energy: 1.093
local terms energy: -115.511580
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -333.306603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.114620 (E_RNA)
where:
Base-Base interactions energy: -205.155
where: short stacking energy: -96.603
Base-Backbone interact. energy: -0.030
local terms energy: -135.929618
where:
bonds (distance) C4'-P energy: -32.900
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -28.016
Dist. restrs. and SS energy: 7.808 (S_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: 273
Temperature: 0.900000
Total energy: -580.289023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.434798 (E_RNA)
where:
Base-Base interactions energy: -397.528
where: short stacking energy: -174.431
Base-Backbone interact. energy: -0.009
local terms energy: -189.897733
where:
bonds (distance) C4'-P energy: -37.173
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -40.306
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -55.308
Dist. restrs. and SS energy: 7.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -567.615018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.655077 (E_RNA)
where:
Base-Base interactions energy: -395.154
where: short stacking energy: -175.060
Base-Backbone interact. energy: -0.078
local terms energy: -179.423044
where:
bonds (distance) C4'-P energy: -33.965
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -53.390
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -528.517916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.517916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.458131 (E_RNA)
where:
Base-Base interactions energy: -346.180
where: short stacking energy: -140.823
Base-Backbone interact. energy: -0.090
local terms energy: -189.188106
where:
bonds (distance) C4'-P energy: -32.098
bonds (distance) P-C4' energy: -36.839
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -32.636
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 6.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -500.556016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.556016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.668208 (E_RNA)
where:
Base-Base interactions energy: -361.720
where: short stacking energy: -150.520
Base-Backbone interact. energy: -0.108
local terms energy: -144.840679
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -492.416827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.416827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.995480 (E_RNA)
where:
Base-Base interactions energy: -337.105
where: short stacking energy: -150.325
Base-Backbone interact. energy: -0.238
local terms energy: -161.652259
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -46.969
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -461.319477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.319477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.375755 (E_RNA)
where:
Base-Base interactions energy: -316.732
where: short stacking energy: -128.865
Base-Backbone interact. energy: -0.099
local terms energy: -150.544662
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -35.661
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -42.418
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -381.562053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.562053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.448179 (E_RNA)
where:
Base-Base interactions energy: -252.621
where: short stacking energy: -103.293
Base-Backbone interact. energy: -1.108
local terms energy: -134.719497
where:
bonds (distance) C4'-P energy: -29.968
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -28.531
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -363.759244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.759244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.245259 (E_RNA)
where:
Base-Base interactions energy: -236.982
where: short stacking energy: -114.310
Base-Backbone interact. energy: -0.177
local terms energy: -133.085602
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -30.525
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -301.028723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.028723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.217941 (E_RNA)
where:
Base-Base interactions energy: -183.410
where: short stacking energy: -91.517
Base-Backbone interact. energy: 0.345
local terms energy: -125.152163
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -19.543
Dist. restrs. and SS energy: 7.189 (S_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: 273
Temperature: 1.350000
Total energy: -317.641108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.996890 (E_RNA)
where:
Base-Base interactions energy: -205.885
where: short stacking energy: -102.894
Base-Backbone interact. energy: -0.194
local terms energy: -117.917796
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -18.515
flat angles P-C4'-P energy: -16.889
tors. eta vs tors. theta energy: -21.926
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -560.203469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.396077 (E_RNA)
where:
Base-Base interactions energy: -396.133
where: short stacking energy: -158.023
Base-Backbone interact. energy: -0.215
local terms energy: -171.047601
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 7.193 (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: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -558.618439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.618439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.962764 (E_RNA)
where:
Base-Base interactions energy: -377.159
where: short stacking energy: -181.493
Base-Backbone interact. energy: 1.179
local terms energy: -189.754251
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -37.536
flat angles C4'-P-C4' energy: -38.569
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -57.568
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -516.761844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.559602 (E_RNA)
where:
Base-Base interactions energy: -355.961
where: short stacking energy: -143.289
Base-Backbone interact. energy: -0.348
local terms energy: -166.250264
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -33.101
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -514.078080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.078080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.629854 (E_RNA)
where:
Base-Base interactions energy: -342.117
where: short stacking energy: -149.762
Base-Backbone interact. energy: -0.103
local terms energy: -180.409414
where:
bonds (distance) C4'-P energy: -35.529
bonds (distance) P-C4' energy: -38.214
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -50.865
Dist. restrs. and SS energy: 8.552 (S_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: 274
Temperature: 1.100000
Total energy: -452.516142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.472801 (E_RNA)
where:
Base-Base interactions energy: -307.106
where: short stacking energy: -126.835
Base-Backbone interact. energy: -1.095
local terms energy: -151.271170
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -27.025
tors. eta vs tors. theta energy: -31.644
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -471.578483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.578483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.864636 (E_RNA)
where:
Base-Base interactions energy: -310.636
where: short stacking energy: -135.177
Base-Backbone interact. energy: 1.034
local terms energy: -169.262642
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -402.236104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.236104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.108778 (E_RNA)
where:
Base-Base interactions energy: -278.543
where: short stacking energy: -110.951
Base-Backbone interact. energy: -1.203
local terms energy: -128.362539
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -29.908
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -363.677844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.172438 (E_RNA)
where:
Base-Base interactions energy: -236.690
where: short stacking energy: -113.346
Base-Backbone interact. energy: -0.004
local terms energy: -133.477577
where:
bonds (distance) C4'-P energy: -31.610
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -15.312
tors. eta vs tors. theta energy: -33.400
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -318.590525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.563490 (E_RNA)
where:
Base-Base interactions energy: -204.507
where: short stacking energy: -81.487
Base-Backbone interact. energy: -0.167
local terms energy: -120.889372
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -25.021
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -278.730049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.730049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.158562 (E_RNA)
where:
Base-Base interactions energy: -187.943
where: short stacking energy: -73.872
Base-Backbone interact. energy: 1.159
local terms energy: -98.375252
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -12.423
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -561.725883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.074741 (E_RNA)
where:
Base-Base interactions energy: -386.584
where: short stacking energy: -156.835
Base-Backbone interact. energy: -1.283
local terms energy: -180.208458
where:
bonds (distance) C4'-P energy: -36.808
bonds (distance) P-C4' energy: -34.128
flat angles C4'-P-C4' energy: -36.666
flat angles P-C4'-P energy: -27.808
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -571.728732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.728732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.648182 (E_RNA)
where:
Base-Base interactions energy: -385.836
where: short stacking energy: -176.154
Base-Backbone interact. energy: -0.239
local terms energy: -192.572807
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -35.273
flat angles C4'-P-C4' energy: -37.707
flat angles P-C4'-P energy: -31.325
tors. eta vs tors. theta energy: -58.818
Dist. restrs. and SS energy: 6.919 (S_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: 275
Temperature: 1.000000
Total energy: -543.763172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.032921 (E_RNA)
where:
Base-Base interactions energy: -363.592
where: short stacking energy: -160.798
Base-Backbone interact. energy: -0.020
local terms energy: -186.420509
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -38.046
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -55.491
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -511.577419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.577419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.388014 (E_RNA)
where:
Base-Base interactions energy: -345.534
where: short stacking energy: -153.877
Base-Backbone interact. energy: -1.157
local terms energy: -171.697254
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -46.839
Dist. restrs. and SS energy: 6.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -449.368348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.492912 (E_RNA)
where:
Base-Base interactions energy: -315.607
where: short stacking energy: -125.113
Base-Backbone interact. energy: -0.497
local terms energy: -139.388482
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -15.651
tors. eta vs tors. theta energy: -31.437
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -461.207447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.167255 (E_RNA)
where:
Base-Base interactions energy: -332.680
where: short stacking energy: -141.017
Base-Backbone interact. energy: -0.467
local terms energy: -135.020126
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -28.717
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -37.413
Dist. restrs. and SS energy: 6.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -409.323542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.644218 (E_RNA)
where:
Base-Base interactions energy: -271.296
where: short stacking energy: -125.279
Base-Backbone interact. energy: -0.756
local terms energy: -144.049548
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -37.557
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -37.511
Dist. restrs. and SS energy: 6.321 (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: 10
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -374.924150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.117705 (E_RNA)
where:
Base-Base interactions energy: -250.230
where: short stacking energy: -109.927
Base-Backbone interact. energy: 1.369
local terms energy: -132.256648
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -26.257
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -29.634
Dist. restrs. and SS energy: 6.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -306.888535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.888535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.711277 (E_RNA)
where:
Base-Base interactions energy: -200.613
where: short stacking energy: -82.784
Base-Backbone interact. energy: -0.276
local terms energy: -117.822845
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -34.603
flat angles C4'-P-C4' energy: -24.353
flat angles P-C4'-P energy: -10.722
tors. eta vs tors. theta energy: -18.912
Dist. restrs. and SS energy: 11.823 (S_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: 275
Temperature: 1.350000
Total energy: -314.781561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.781561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.305988 (E_RNA)
where:
Base-Base interactions energy: -205.813
where: short stacking energy: -90.352
Base-Backbone interact. energy: 1.676
local terms energy: -117.169329
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -16.566
Dist. restrs. and SS energy: 6.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -579.272917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.272917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.829484 (E_RNA)
where:
Base-Base interactions energy: -394.881
where: short stacking energy: -163.458
Base-Backbone interact. energy: -0.416
local terms energy: -191.563141
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -36.766
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -29.876
tors. eta vs tors. theta energy: -58.012
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -561.475491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.208781 (E_RNA)
where:
Base-Base interactions energy: -400.084
where: short stacking energy: -152.925
Base-Backbone interact. energy: -0.219
local terms energy: -168.905677
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -539.320985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.410670 (E_RNA)
where:
Base-Base interactions energy: -359.471
where: short stacking energy: -152.258
Base-Backbone interact. energy: -0.109
local terms energy: -186.830465
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -39.672
flat angles C4'-P-C4' energy: -39.493
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -54.527
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -519.071841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.071841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.551487 (E_RNA)
where:
Base-Base interactions energy: -357.083
where: short stacking energy: -164.456
Base-Backbone interact. energy: -0.562
local terms energy: -168.906967
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -37.413
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -514.964953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.500397 (E_RNA)
where:
Base-Base interactions energy: -349.452
where: short stacking energy: -156.869
Base-Backbone interact. energy: 2.366
local terms energy: -175.413745
where:
bonds (distance) C4'-P energy: -35.552
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -29.605
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 7.535 (S_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: 276
Temperature: 1.150000
Total energy: -464.077984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.077984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.199620 (E_RNA)
where:
Base-Base interactions energy: -317.752
where: short stacking energy: -136.732
Base-Backbone interact. energy: -0.141
local terms energy: -152.306188
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 6.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -422.466680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.466680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.733423 (E_RNA)
where:
Base-Base interactions energy: -284.609
where: short stacking energy: -130.927
Base-Backbone interact. energy: 0.560
local terms energy: -143.683950
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -36.847
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -349.999884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.999884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.102404 (E_RNA)
where:
Base-Base interactions energy: -227.941
where: short stacking energy: -105.487
Base-Backbone interact. energy: -3.084
local terms energy: -126.077765
where:
bonds (distance) C4'-P energy: -25.072
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -19.953
Dist. restrs. and SS energy: 7.103 (S_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: 276
Temperature: 1.300000
Total energy: -341.176310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.176310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.770493 (E_RNA)
where:
Base-Base interactions energy: -213.961
where: short stacking energy: -110.674
Base-Backbone interact. energy: -0.377
local terms energy: -133.432942
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -25.805
Dist. restrs. and SS energy: 6.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -286.954855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.954855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.634296 (E_RNA)
where:
Base-Base interactions energy: -184.066
where: short stacking energy: -77.600
Base-Backbone interact. energy: -0.146
local terms energy: -112.421518
where:
bonds (distance) C4'-P energy: -30.139
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -17.693
Dist. restrs. and SS energy: 9.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -584.485899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.680870 (E_RNA)
where:
Base-Base interactions energy: -399.771
where: short stacking energy: -181.434
Base-Backbone interact. energy: -0.036
local terms energy: -190.874346
where:
bonds (distance) C4'-P energy: -35.279
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -38.476
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: -56.679
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -564.906119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.906119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.050943 (E_RNA)
where:
Base-Base interactions energy: -390.585
where: short stacking energy: -177.265
Base-Backbone interact. energy: -0.634
local terms energy: -179.831900
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -58.483
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -526.890408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.856638 (E_RNA)
where:
Base-Base interactions energy: -351.527
where: short stacking energy: -151.160
Base-Backbone interact. energy: -0.622
local terms energy: -182.017338
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -39.821
flat angles C4'-P-C4' energy: -37.159
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -51.935
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -531.047071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.359288 (E_RNA)
where:
Base-Base interactions energy: -355.828
where: short stacking energy: -168.680
Base-Backbone interact. energy: 0.403
local terms energy: -181.935118
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -38.699
flat angles P-C4'-P energy: -26.252
tors. eta vs tors. theta energy: -54.703
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -473.997741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.997741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.911146 (E_RNA)
where:
Base-Base interactions energy: -330.245
where: short stacking energy: -135.503
Base-Backbone interact. energy: -0.272
local terms energy: -150.393390
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -26.718
tors. eta vs tors. theta energy: -41.815
Dist. restrs. and SS energy: 6.913 (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: 7
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -425.787466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.787466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.395684 (E_RNA)
where:
Base-Base interactions energy: -290.506
where: short stacking energy: -114.198
Base-Backbone interact. energy: 0.487
local terms energy: -142.376126
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -33.392
Dist. restrs. and SS energy: 6.608 (S_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: 277
Temperature: 1.200000
Total energy: -451.030197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.030197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.317783 (E_RNA)
where:
Base-Base interactions energy: -310.256
where: short stacking energy: -127.893
Base-Backbone interact. energy: -0.615
local terms energy: -147.447024
where:
bonds (distance) C4'-P energy: -35.002
bonds (distance) P-C4' energy: -33.553
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -39.383
Dist. restrs. and SS energy: 7.288 (S_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: -326.763563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.803410 (E_RNA)
where:
Base-Base interactions energy: -209.301
where: short stacking energy: -105.861
Base-Backbone interact. energy: -0.730
local terms energy: -123.772686
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -24.215
flat angles P-C4'-P energy: -16.024
tors. eta vs tors. theta energy: -24.496
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -316.011927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.011927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.997105 (E_RNA)
where:
Base-Base interactions energy: -203.593
where: short stacking energy: -83.986
Base-Backbone interact. energy: -0.255
local terms energy: -119.148900
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -18.228
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -283.924854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.020036 (E_RNA)
where:
Base-Base interactions energy: -195.277
where: short stacking energy: -87.867
Base-Backbone interact. energy: -0.338
local terms energy: -100.405136
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -21.153
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -22.693
Dist. restrs. and SS energy: 12.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -598.469302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.469302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.260845 (E_RNA)
where:
Base-Base interactions energy: -410.771
where: short stacking energy: -187.177
Base-Backbone interact. energy: -0.004
local terms energy: -195.485427
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -39.430
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -61.591
Dist. restrs. and SS energy: 7.792 (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: 1
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -558.829073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.829073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.680527 (E_RNA)
where:
Base-Base interactions energy: -389.237
where: short stacking energy: -169.732
Base-Backbone interact. energy: -0.141
local terms energy: -175.302667
where:
bonds (distance) C4'-P energy: -33.750
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -38.783
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -53.526
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -528.033447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.033447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.675637 (E_RNA)
where:
Base-Base interactions energy: -355.893
where: short stacking energy: -157.724
Base-Backbone interact. energy: 0.512
local terms energy: -179.294504
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -35.435
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -28.445
tors. eta vs tors. theta energy: -54.233
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -523.932061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.689006 (E_RNA)
where:
Base-Base interactions energy: -352.374
where: short stacking energy: -150.595
Base-Backbone interact. energy: -0.336
local terms energy: -177.978961
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -38.422
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -54.812
Dist. restrs. and SS energy: 6.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -499.413761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.413761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.145359 (E_RNA)
where:
Base-Base interactions energy: -341.530
where: short stacking energy: -152.464
Base-Backbone interact. energy: -0.169
local terms energy: -165.447084
where:
bonds (distance) C4'-P energy: -29.880
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -45.106
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: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -428.310274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.310274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.572582 (E_RNA)
where:
Base-Base interactions energy: -272.868
where: short stacking energy: -125.845
Base-Backbone interact. energy: -0.200
local terms energy: -161.503871
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -37.701
flat angles C4'-P-C4' energy: -37.157
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -35.727
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -329.661134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.661134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.871222 (E_RNA)
where:
Base-Base interactions energy: -228.124
where: short stacking energy: -92.104
Base-Backbone interact. energy: -0.593
local terms energy: -108.153893
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -9.914
Dist. restrs. and SS energy: 7.210 (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: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -403.657452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.657452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.048881 (E_RNA)
where:
Base-Base interactions energy: -258.753
where: short stacking energy: -108.972
Base-Backbone interact. energy: -0.238
local terms energy: -154.057678
where:
bonds (distance) C4'-P energy: -34.565
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -37.500
Dist. restrs. and SS energy: 9.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -317.703567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.703567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.730410 (E_RNA)
where:
Base-Base interactions energy: -196.668
where: short stacking energy: -71.223
Base-Backbone interact. energy: -0.536
local terms energy: -127.525501
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -20.344
Dist. restrs. and SS energy: 7.027 (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: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -252.374199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.830464 (E_RNA)
where:
Base-Base interactions energy: -147.162
where: short stacking energy: -70.904
Base-Backbone interact. energy: 1.325
local terms energy: -112.993734
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -25.658
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -6.220
Dist. restrs. and SS energy: 6.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -574.536686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.319726 (E_RNA)
where:
Base-Base interactions energy: -393.167
where: short stacking energy: -168.247
Base-Backbone interact. energy: -0.557
local terms energy: -187.595005
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -40.101
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -56.933
Dist. restrs. and SS energy: 6.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -560.140722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.140722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.392714 (E_RNA)
where:
Base-Base interactions energy: -387.496
where: short stacking energy: -168.229
Base-Backbone interact. energy: -0.013
local terms energy: -178.883007
where:
bonds (distance) C4'-P energy: -36.453
bonds (distance) P-C4' energy: -37.801
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -52.813
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -532.827081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.481748 (E_RNA)
where:
Base-Base interactions energy: -360.265
where: short stacking energy: -161.667
Base-Backbone interact. energy: -0.270
local terms energy: -180.946739
where:
bonds (distance) C4'-P energy: -33.224
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -52.342
Dist. restrs. and SS energy: 8.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -519.896505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.049978 (E_RNA)
where:
Base-Base interactions energy: -351.324
where: short stacking energy: -155.212
Base-Backbone interact. energy: -0.195
local terms energy: -174.530960
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -27.158
tors. eta vs tors. theta energy: -54.573
Dist. restrs. and SS energy: 6.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -493.732768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.597484 (E_RNA)
where:
Base-Base interactions energy: -345.165
where: short stacking energy: -145.038
Base-Backbone interact. energy: 1.802
local terms energy: -157.235068
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -37.163
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -414.940132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.940132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.676859 (E_RNA)
where:
Base-Base interactions energy: -287.649
where: short stacking energy: -132.980
Base-Backbone interact. energy: 0.261
local terms energy: -134.913990
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -38.128
Dist. restrs. and SS energy: 6.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -329.973757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.705816 (E_RNA)
where:
Base-Base interactions energy: -211.439
where: short stacking energy: -100.884
Base-Backbone interact. energy: -0.511
local terms energy: -124.755781
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -22.796
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -371.520074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.520074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.694576 (E_RNA)
where:
Base-Base interactions energy: -258.490
where: short stacking energy: -118.181
Base-Backbone interact. energy: -0.034
local terms energy: -118.170482
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -31.318
Dist. restrs. and SS energy: 5.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -345.409959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.536698 (E_RNA)
where:
Base-Base interactions energy: -223.259
where: short stacking energy: -108.017
Base-Backbone interact. energy: -0.662
local terms energy: -127.616444
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -266.525130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.810966 (E_RNA)
where:
Base-Base interactions energy: -141.845
where: short stacking energy: -71.927
Base-Backbone interact. energy: -0.266
local terms energy: -130.699862
where:
bonds (distance) C4'-P energy: -34.723
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -20.205
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -584.298955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.298955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.478962 (E_RNA)
where:
Base-Base interactions energy: -399.992
where: short stacking energy: -183.185
Base-Backbone interact. energy: -0.001
local terms energy: -190.816063
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -38.267
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 6.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -557.354740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.723151 (E_RNA)
where:
Base-Base interactions energy: -389.933
where: short stacking energy: -173.476
Base-Backbone interact. energy: -0.054
local terms energy: -175.668494
where:
bonds (distance) C4'-P energy: -30.830
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -36.087
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -53.660
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -512.849423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.849423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.504299 (E_RNA)
where:
Base-Base interactions energy: -342.507
where: short stacking energy: -157.170
Base-Backbone interact. energy: -0.004
local terms energy: -176.992955
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -53.138
Dist. restrs. and SS energy: 6.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -514.926625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.926625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.865224 (E_RNA)
where:
Base-Base interactions energy: -348.717
where: short stacking energy: -151.494
Base-Backbone interact. energy: -0.399
local terms energy: -172.749225
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -38.471
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -54.077
Dist. restrs. and SS energy: 6.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -497.776544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.776544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.370075 (E_RNA)
where:
Base-Base interactions energy: -344.735
where: short stacking energy: -145.910
Base-Backbone interact. energy: -0.080
local terms energy: -160.554765
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 7.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -430.440783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.440783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.794600 (E_RNA)
where:
Base-Base interactions energy: -284.096
where: short stacking energy: -130.768
Base-Backbone interact. energy: 3.489
local terms energy: -159.648269
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -27.842
tors. eta vs tors. theta energy: -35.506
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -429.929213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.629790 (E_RNA)
where:
Base-Base interactions energy: -285.031
where: short stacking energy: -128.483
Base-Backbone interact. energy: -0.196
local terms energy: -151.402525
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 6.701 (S_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: -364.676267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.676267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.081600 (E_RNA)
where:
Base-Base interactions energy: -240.540
where: short stacking energy: -94.075
Base-Backbone interact. energy: 0.861
local terms energy: -131.402379
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -30.153
Dist. restrs. and SS energy: 6.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -346.740275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.707511 (E_RNA)
where:
Base-Base interactions energy: -236.517
where: short stacking energy: -96.229
Base-Backbone interact. energy: 3.218
local terms energy: -120.407936
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -29.074
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -298.448497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.102695 (E_RNA)
where:
Base-Base interactions energy: -203.792
where: short stacking energy: -76.135
Base-Backbone interact. energy: -0.478
local terms energy: -105.833495
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -1.637
tors. eta vs tors. theta energy: -23.079
Dist. restrs. and SS energy: 11.654 (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: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -596.160973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.160973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.261505 (E_RNA)
where:
Base-Base interactions energy: -398.282
where: short stacking energy: -185.369
Base-Backbone interact. energy: -0.002
local terms energy: -205.036058
where:
bonds (distance) C4'-P energy: -39.292
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -43.614
flat angles P-C4'-P energy: -27.978
tors. eta vs tors. theta energy: -61.455
Dist. restrs. and SS energy: 7.101 (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: 281
Temperature: 0.950000
Total energy: -553.916571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.916571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.356663 (E_RNA)
where:
Base-Base interactions energy: -385.973
where: short stacking energy: -170.502
Base-Backbone interact. energy: -0.142
local terms energy: -174.241216
where:
bonds (distance) C4'-P energy: -38.345
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 6.440 (S_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: -515.007803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.007803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.452351 (E_RNA)
where:
Base-Base interactions energy: -338.968
where: short stacking energy: -147.239
Base-Backbone interact. energy: -0.018
local terms energy: -184.003580
where:
bonds (distance) C4'-P energy: -37.067
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -37.150
flat angles P-C4'-P energy: -26.330
tors. eta vs tors. theta energy: -52.210
Dist. restrs. and SS energy: 6.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -512.641666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.641666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.343068 (E_RNA)
where:
Base-Base interactions energy: -346.806
where: short stacking energy: -156.484
Base-Backbone interact. energy: 0.079
local terms energy: -172.616825
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -36.892
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 6.701 (S_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: 281
Temperature: 1.100000
Total energy: -476.456928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.456928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.907098 (E_RNA)
where:
Base-Base interactions energy: -325.365
where: short stacking energy: -146.643
Base-Backbone interact. energy: -0.090
local terms energy: -157.451760
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -41.240
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -442.420718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.920098 (E_RNA)
where:
Base-Base interactions energy: -300.180
where: short stacking energy: -134.798
Base-Backbone interact. energy: -0.411
local terms energy: -148.329357
where:
bonds (distance) C4'-P energy: -24.535
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -40.896
Dist. restrs. and SS energy: 6.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -419.052241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.052241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.401301 (E_RNA)
where:
Base-Base interactions energy: -282.192
where: short stacking energy: -123.274
Base-Backbone interact. energy: -0.284
local terms energy: -142.925443
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -31.158
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -356.490501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.490501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.567366 (E_RNA)
where:
Base-Base interactions energy: -226.454
where: short stacking energy: -124.248
Base-Backbone interact. energy: 0.030
local terms energy: -136.142476
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -30.103
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -337.053163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.053163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.307255 (E_RNA)
where:
Base-Base interactions energy: -192.460
where: short stacking energy: -86.155
Base-Backbone interact. energy: -0.320
local terms energy: -150.526807
where:
bonds (distance) C4'-P energy: -34.304
bonds (distance) P-C4' energy: -36.557
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 6.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -302.691661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.756823 (E_RNA)
where:
Base-Base interactions energy: -198.425
where: short stacking energy: -89.221
Base-Backbone interact. energy: 2.430
local terms energy: -116.762046
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -22.572
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -18.570
Dist. restrs. and SS energy: 10.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -587.168906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.168906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.059048 (E_RNA)
where:
Base-Base interactions energy: -405.671
where: short stacking energy: -172.815
Base-Backbone interact. energy: -0.407
local terms energy: -188.154741
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -38.893
flat angles P-C4'-P energy: -29.548
tors. eta vs tors. theta energy: -58.176
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -556.190697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.190697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.936131 (E_RNA)
where:
Base-Base interactions energy: -396.372
where: short stacking energy: -167.613
Base-Backbone interact. energy: -1.239
local terms energy: -166.325227
where:
bonds (distance) C4'-P energy: -37.061
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -47.114
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -525.363314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.363314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.771987 (E_RNA)
where:
Base-Base interactions energy: -362.431
where: short stacking energy: -158.080
Base-Backbone interact. energy: -0.446
local terms energy: -168.894746
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -40.597
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 6.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -523.841560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.841560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.458552 (E_RNA)
where:
Base-Base interactions energy: -355.551
where: short stacking energy: -153.993
Base-Backbone interact. energy: 0.930
local terms energy: -175.837000
where:
bonds (distance) C4'-P energy: -33.203
bonds (distance) P-C4' energy: -39.071
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -478.478846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.478846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.357491 (E_RNA)
where:
Base-Base interactions energy: -337.553
where: short stacking energy: -139.719
Base-Backbone interact. energy: -0.505
local terms energy: -147.299174
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 6.879 (S_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: 282
Temperature: 1.150000
Total energy: -431.864806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.864806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.275141 (E_RNA)
where:
Base-Base interactions energy: -297.618
where: short stacking energy: -124.506
Base-Backbone interact. energy: 0.180
local terms energy: -140.837132
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -27.801
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -34.098
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -418.634175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.634175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.600278 (E_RNA)
where:
Base-Base interactions energy: -283.107
where: short stacking energy: -127.423
Base-Backbone interact. energy: -1.601
local terms energy: -140.891933
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -35.641
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -35.729
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -367.113364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.316857 (E_RNA)
where:
Base-Base interactions energy: -233.414
where: short stacking energy: -109.234
Base-Backbone interact. energy: -0.774
local terms energy: -141.798230
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -26.870
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -309.226986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.226986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.195733 (E_RNA)
where:
Base-Base interactions energy: -203.627
where: short stacking energy: -76.611
Base-Backbone interact. energy: 1.050
local terms energy: -116.949820
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -17.147
Dist. restrs. and SS energy: 8.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -304.075315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.075315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.365358 (E_RNA)
where:
Base-Base interactions energy: -182.721
where: short stacking energy: -90.804
Base-Backbone interact. energy: 1.711
local terms energy: -128.355652
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -22.695
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -585.681678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.342163 (E_RNA)
where:
Base-Base interactions energy: -404.248
where: short stacking energy: -173.630
Base-Backbone interact. energy: -0.241
local terms energy: -187.853316
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -35.050
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -58.301
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -549.315365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.131851 (E_RNA)
where:
Base-Base interactions energy: -374.513
where: short stacking energy: -156.428
Base-Backbone interact. energy: -0.348
local terms energy: -180.271164
where:
bonds (distance) C4'-P energy: -33.676
bonds (distance) P-C4' energy: -35.638
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -532.924740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.924740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.404602 (E_RNA)
where:
Base-Base interactions energy: -356.716
where: short stacking energy: -154.800
Base-Backbone interact. energy: -0.609
local terms energy: -182.079535
where:
bonds (distance) C4'-P energy: -33.006
bonds (distance) P-C4' energy: -41.360
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -49.844
Dist. restrs. and SS energy: 6.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -519.648033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.664995 (E_RNA)
where:
Base-Base interactions energy: -340.342
where: short stacking energy: -157.908
Base-Backbone interact. energy: -0.122
local terms energy: -187.201493
where:
bonds (distance) C4'-P energy: -32.503
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -28.012
tors. eta vs tors. theta energy: -55.621
Dist. restrs. and SS energy: 8.017 (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: 8
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -485.369061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.369061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.455851 (E_RNA)
where:
Base-Base interactions energy: -339.260
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.055
local terms energy: -153.140393
where:
bonds (distance) C4'-P energy: -39.181
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -452.329402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.963394 (E_RNA)
where:
Base-Base interactions energy: -306.392
where: short stacking energy: -143.900
Base-Backbone interact. energy: -0.409
local terms energy: -153.162379
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -36.130
Dist. restrs. and SS energy: 7.634 (S_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: 283
Temperature: 1.200000
Total energy: -393.468831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.468831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.777646 (E_RNA)
where:
Base-Base interactions energy: -262.020
where: short stacking energy: -116.016
Base-Backbone interact. energy: -1.761
local terms energy: -135.997233
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -31.450
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -363.193911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.193911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.450267 (E_RNA)
where:
Base-Base interactions energy: -241.363
where: short stacking energy: -113.779
Base-Backbone interact. energy: 0.472
local terms energy: -129.559155
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -33.374
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -284.563452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.563452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.148146 (E_RNA)
where:
Base-Base interactions energy: -166.962
where: short stacking energy: -74.505
Base-Backbone interact. energy: -0.853
local terms energy: -126.652198
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -36.838
flat angles C4'-P-C4' energy: -37.893
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -16.336
Dist. restrs. and SS energy: 9.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -310.154020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.303018 (E_RNA)
where:
Base-Base interactions energy: -185.186
where: short stacking energy: -93.813
Base-Backbone interact. energy: -0.853
local terms energy: -131.264183
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -32.134
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -18.016
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -585.231036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.231036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.922498 (E_RNA)
where:
Base-Base interactions energy: -397.777
where: short stacking energy: -173.209
Base-Backbone interact. energy: -0.847
local terms energy: -193.297767
where:
bonds (distance) C4'-P energy: -36.698
bonds (distance) P-C4' energy: -33.766
flat angles C4'-P-C4' energy: -39.224
flat angles P-C4'-P energy: -29.259
tors. eta vs tors. theta energy: -54.350
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -559.545104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.545104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.846554 (E_RNA)
where:
Base-Base interactions energy: -377.084
where: short stacking energy: -168.059
Base-Backbone interact. energy: -0.628
local terms energy: -188.134628
where:
bonds (distance) C4'-P energy: -34.270
bonds (distance) P-C4' energy: -35.959
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -55.237
Dist. restrs. and SS energy: 6.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -508.815826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.815826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.270480 (E_RNA)
where:
Base-Base interactions energy: -345.765
where: short stacking energy: -145.397
Base-Backbone interact. energy: -0.378
local terms energy: -170.126999
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -37.378
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 7.455 (S_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: 284
Temperature: 1.050000
Total energy: -522.488457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.500980 (E_RNA)
where:
Base-Base interactions energy: -358.570
where: short stacking energy: -153.445
Base-Backbone interact. energy: -0.041
local terms energy: -169.890485
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -53.316
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -472.770764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.770764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.278577 (E_RNA)
where:
Base-Base interactions energy: -316.825
where: short stacking energy: -128.691
Base-Backbone interact. energy: 0.192
local terms energy: -164.645101
where:
bonds (distance) C4'-P energy: -33.985
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 8.508 (S_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: 284
Temperature: 1.150000
Total energy: -437.948324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.948324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.410440 (E_RNA)
where:
Base-Base interactions energy: -296.225
where: short stacking energy: -131.475
Base-Backbone interact. energy: -0.161
local terms energy: -147.024598
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -30.504
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -418.123684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.123684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.838809 (E_RNA)
where:
Base-Base interactions energy: -304.938
where: short stacking energy: -116.413
Base-Backbone interact. energy: -0.279
local terms energy: -119.621658
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -25.890
Dist. restrs. and SS energy: 6.715 (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: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -335.810696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.810696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.308493 (E_RNA)
where:
Base-Base interactions energy: -214.231
where: short stacking energy: -105.798
Base-Backbone interact. energy: 1.685
local terms energy: -130.307013
where:
bonds (distance) C4'-P energy: -20.648
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -289.452579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.452579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.082857 (E_RNA)
where:
Base-Base interactions energy: -174.233
where: short stacking energy: -85.977
Base-Backbone interact. energy: -0.115
local terms energy: -121.734611
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -21.564
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -24.583
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -288.078887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.078887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.252559 (E_RNA)
where:
Base-Base interactions energy: -173.865
where: short stacking energy: -90.714
Base-Backbone interact. energy: 1.632
local terms energy: -126.020442
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -33.292
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -18.412
tors. eta vs tors. theta energy: -15.841
Dist. restrs. and SS energy: 10.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -586.493340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.687969 (E_RNA)
where:
Base-Base interactions energy: -415.120
where: short stacking energy: -173.635
Base-Backbone interact. energy: -0.826
local terms energy: -177.506438
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -57.216
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -548.015806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.015806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.242441 (E_RNA)
where:
Base-Base interactions energy: -368.281
where: short stacking energy: -154.046
Base-Backbone interact. energy: -0.136
local terms energy: -185.825597
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -38.838
flat angles C4'-P-C4' energy: -39.375
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 6.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -548.026961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.567337 (E_RNA)
where:
Base-Base interactions energy: -383.523
where: short stacking energy: -160.828
Base-Backbone interact. energy: -0.130
local terms energy: -170.914410
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -37.741
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -50.131
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -498.216076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.216076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.978862 (E_RNA)
where:
Base-Base interactions energy: -336.015
where: short stacking energy: -145.553
Base-Backbone interact. energy: -0.350
local terms energy: -168.614324
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -36.392
flat angles C4'-P-C4' energy: -38.030
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -496.708011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.708011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.876300 (E_RNA)
where:
Base-Base interactions energy: -346.827
where: short stacking energy: -145.219
Base-Backbone interact. energy: -0.135
local terms energy: -158.011500
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -457.757448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.757448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.729331 (E_RNA)
where:
Base-Base interactions energy: -304.316
where: short stacking energy: -132.825
Base-Backbone interact. energy: -0.808
local terms energy: -159.605009
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -34.072
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -39.280
Dist. restrs. and SS energy: 6.972 (S_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: 285
Temperature: 1.200000
Total energy: -418.593153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.593153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.151305 (E_RNA)
where:
Base-Base interactions energy: -297.586
where: short stacking energy: -124.197
Base-Backbone interact. energy: -0.399
local terms energy: -127.166676
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -32.872
Dist. restrs. and SS energy: 6.558 (S_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: 285
Temperature: 1.250000
Total energy: -360.481202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.481202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.786103 (E_RNA)
where:
Base-Base interactions energy: -224.356
where: short stacking energy: -96.619
Base-Backbone interact. energy: -1.090
local terms energy: -141.340220
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -37.842
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -19.967
Dist. restrs. and SS energy: 6.305 (S_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: 285
Temperature: 1.300000
Total energy: -278.146784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.146784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.633631 (E_RNA)
where:
Base-Base interactions energy: -172.663
where: short stacking energy: -86.375
Base-Backbone interact. energy: 0.253
local terms energy: -113.223641
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -37.605
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 7.487 (S_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: 285
Temperature: 1.350000
Total energy: -269.920552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.274976 (E_RNA)
where:
Base-Base interactions energy: -179.647
where: short stacking energy: -70.982
Base-Backbone interact. energy: 0.588
local terms energy: -100.306413
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -23.115
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 9.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -544.433866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.433866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.515721 (E_RNA)
where:
Base-Base interactions energy: -370.279
where: short stacking energy: -156.920
Base-Backbone interact. energy: -1.699
local terms energy: -179.537863
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -39.325
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -50.085
Dist. restrs. and SS energy: 7.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -562.126554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.126554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.965563 (E_RNA)
where:
Base-Base interactions energy: -387.783
where: short stacking energy: -174.654
Base-Backbone interact. energy: -0.863
local terms energy: -179.778628
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -36.030
flat angles C4'-P-C4' energy: -37.428
flat angles P-C4'-P energy: -29.787
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -544.966921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.966921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.436847 (E_RNA)
where:
Base-Base interactions energy: -383.631
where: short stacking energy: -164.926
Base-Backbone interact. energy: -0.734
local terms energy: -167.072397
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -495.875781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.875781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.706052 (E_RNA)
where:
Base-Base interactions energy: -338.049
where: short stacking energy: -147.913
Base-Backbone interact. energy: -0.103
local terms energy: -164.554217
where:
bonds (distance) C4'-P energy: -32.013
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -527.261629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.897445 (E_RNA)
where:
Base-Base interactions energy: -364.960
where: short stacking energy: -166.792
Base-Backbone interact. energy: -0.558
local terms energy: -168.378682
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -35.989
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -56.772
Dist. restrs. and SS energy: 6.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -488.177373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.177373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.568174 (E_RNA)
where:
Base-Base interactions energy: -340.976
where: short stacking energy: -136.448
Base-Backbone interact. energy: 1.562
local terms energy: -156.153950
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -36.937
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -43.011
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -387.306742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.306742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.625555 (E_RNA)
where:
Base-Base interactions energy: -252.559
where: short stacking energy: -109.427
Base-Backbone interact. energy: -1.249
local terms energy: -140.818338
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -33.796
flat angles C4'-P-C4' energy: -36.393
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -24.286
Dist. restrs. and SS energy: 7.319 (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: 7
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -387.697179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.697179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.960108 (E_RNA)
where:
Base-Base interactions energy: -243.471
where: short stacking energy: -100.910
Base-Backbone interact. energy: -1.155
local terms energy: -150.207844
where:
bonds (distance) C4'-P energy: -31.042
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -27.503
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -290.590503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.590503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.071976 (E_RNA)
where:
Base-Base interactions energy: -186.157
where: short stacking energy: -75.496
Base-Backbone interact. energy: -1.004
local terms energy: -111.911198
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -22.162
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -18.508
Dist. restrs. and SS energy: 8.481 (S_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: 286
Temperature: 1.350000
Total energy: -269.232166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.691280 (E_RNA)
where:
Base-Base interactions energy: -172.065
where: short stacking energy: -78.575
Base-Backbone interact. energy: 0.801
local terms energy: -105.426965
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -11.485
tors. eta vs tors. theta energy: -13.774
Dist. restrs. and SS energy: 7.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -553.743021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.743021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.386946 (E_RNA)
where:
Base-Base interactions energy: -373.194
where: short stacking energy: -171.807
Base-Backbone interact. energy: -0.010
local terms energy: -187.182945
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -36.590
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -60.635
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -563.885679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.885679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.370220 (E_RNA)
where:
Base-Base interactions energy: -393.852
where: short stacking energy: -178.416
Base-Backbone interact. energy: -0.412
local terms energy: -177.106540
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -38.450
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -52.608
Dist. restrs. and SS energy: 7.485 (S_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: 287
Temperature: 1.000000
Total energy: -559.769528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.769528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.337779 (E_RNA)
where:
Base-Base interactions energy: -388.077
where: short stacking energy: -170.053
Base-Backbone interact. energy: 0.135
local terms energy: -178.394932
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -40.475
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -53.744
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -541.393314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.393314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.309095 (E_RNA)
where:
Base-Base interactions energy: -378.988
where: short stacking energy: -166.382
Base-Backbone interact. energy: -0.021
local terms energy: -171.156296
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -492.856977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.920472 (E_RNA)
where:
Base-Base interactions energy: -328.296
where: short stacking energy: -144.689
Base-Backbone interact. energy: -1.121
local terms energy: -170.503639
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -36.374
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 7.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -466.653490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.542395 (E_RNA)
where:
Base-Base interactions energy: -317.792
where: short stacking energy: -137.184
Base-Backbone interact. energy: -0.043
local terms energy: -155.707311
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -404.292077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.319902 (E_RNA)
where:
Base-Base interactions energy: -256.364
where: short stacking energy: -121.840
Base-Backbone interact. energy: -0.617
local terms energy: -154.339350
where:
bonds (distance) C4'-P energy: -31.682
bonds (distance) P-C4' energy: -36.037
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -32.506
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -410.167110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.167110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.797938 (E_RNA)
where:
Base-Base interactions energy: -276.813
where: short stacking energy: -122.916
Base-Backbone interact. energy: 0.311
local terms energy: -140.295624
where:
bonds (distance) C4'-P energy: -31.312
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -31.469
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -288.300648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.300648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.167525 (E_RNA)
where:
Base-Base interactions energy: -171.606
where: short stacking energy: -69.057
Base-Backbone interact. energy: -0.500
local terms energy: -127.008727
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -35.740
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -11.856
Dist. restrs. and SS energy: 9.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -279.253390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.457448 (E_RNA)
where:
Base-Base interactions energy: -173.402
where: short stacking energy: -81.794
Base-Backbone interact. energy: -1.010
local terms energy: -112.044613
where:
bonds (distance) C4'-P energy: -34.240
bonds (distance) P-C4' energy: -18.063
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -9.343
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -553.017113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.017113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.954905 (E_RNA)
where:
Base-Base interactions energy: -375.902
where: short stacking energy: -164.579
Base-Backbone interact. energy: -0.011
local terms energy: -184.041569
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -37.342
flat angles C4'-P-C4' energy: -38.428
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -58.400
Dist. restrs. and SS energy: 6.938 (S_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: 288
Temperature: 0.950000
Total energy: -545.495549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.877427 (E_RNA)
where:
Base-Base interactions energy: -373.186
where: short stacking energy: -167.274
Base-Backbone interact. energy: -0.544
local terms energy: -179.147529
where:
bonds (distance) C4'-P energy: -34.443
bonds (distance) P-C4' energy: -35.096
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -45.809
Dist. restrs. and SS energy: 7.382 (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: 1
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -553.028579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.028579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.318695 (E_RNA)
where:
Base-Base interactions energy: -384.257
where: short stacking energy: -174.991
Base-Backbone interact. energy: -0.078
local terms energy: -175.983601
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -57.357
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -529.478874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.478874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.118192 (E_RNA)
where:
Base-Base interactions energy: -372.407
where: short stacking energy: -150.168
Base-Backbone interact. energy: -0.764
local terms energy: -163.746237
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 6.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -482.198978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.235392 (E_RNA)
where:
Base-Base interactions energy: -316.840
where: short stacking energy: -145.682
Base-Backbone interact. energy: -0.513
local terms energy: -171.882269
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -32.399
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -45.604
Dist. restrs. and SS energy: 7.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -455.213907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.641290 (E_RNA)
where:
Base-Base interactions energy: -310.789
where: short stacking energy: -140.226
Base-Backbone interact. energy: -0.094
local terms energy: -151.758202
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -36.503
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -41.166
Dist. restrs. and SS energy: 7.427 (S_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: 288
Temperature: 1.200000
Total energy: -390.285021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.285021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.856925 (E_RNA)
where:
Base-Base interactions energy: -252.431
where: short stacking energy: -112.617
Base-Backbone interact. energy: 0.095
local terms energy: -144.521078
where:
bonds (distance) C4'-P energy: -32.599
bonds (distance) P-C4' energy: -36.196
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -23.411
Dist. restrs. and SS energy: 6.572 (S_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: -387.484091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.845634 (E_RNA)
where:
Base-Base interactions energy: -253.360
where: short stacking energy: -105.343
Base-Backbone interact. energy: -0.357
local terms energy: -141.152875
where:
bonds (distance) C4'-P energy: -34.376
bonds (distance) P-C4' energy: -31.889
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -22.532
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -263.777536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.777536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.449908 (E_RNA)
where:
Base-Base interactions energy: -159.245
where: short stacking energy: -77.372
Base-Backbone interact. energy: 0.508
local terms energy: -109.713024
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -26.068
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 4.672 (S_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: 288
Temperature: 1.350000
Total energy: -306.537750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.448482 (E_RNA)
where:
Base-Base interactions energy: -192.422
where: short stacking energy: -77.661
Base-Backbone interact. energy: 1.245
local terms energy: -124.271009
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -22.232
Dist. restrs. and SS energy: 8.911 (S_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: 289
Temperature: 0.900000
Total energy: -559.735306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.550802 (E_RNA)
where:
Base-Base interactions energy: -381.726
where: short stacking energy: -165.280
Base-Backbone interact. energy: 0.661
local terms energy: -187.152474
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -35.131
flat angles C4'-P-C4' energy: -37.604
flat angles P-C4'-P energy: -28.602
tors. eta vs tors. theta energy: -56.686
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -552.741089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.741089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.053063 (E_RNA)
where:
Base-Base interactions energy: -369.942
where: short stacking energy: -166.167
Base-Backbone interact. energy: -0.036
local terms energy: -189.247353
where:
bonds (distance) C4'-P energy: -33.045
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -53.270
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -545.758144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.758144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.315761 (E_RNA)
where:
Base-Base interactions energy: -379.376
where: short stacking energy: -164.968
Base-Backbone interact. energy: -0.297
local terms energy: -172.642754
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -36.255
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -53.805
Dist. restrs. and SS energy: 6.558 (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: 9
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -524.154035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.075859 (E_RNA)
where:
Base-Base interactions energy: -365.103
where: short stacking energy: -159.976
Base-Backbone interact. energy: -0.047
local terms energy: -164.925094
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -17.248
tors. eta vs tors. theta energy: -53.274
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -465.039903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.039903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.028087 (E_RNA)
where:
Base-Base interactions energy: -306.568
where: short stacking energy: -135.490
Base-Backbone interact. energy: -0.229
local terms energy: -165.230499
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -37.638
Dist. restrs. and SS energy: 6.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -439.570925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.396730 (E_RNA)
where:
Base-Base interactions energy: -299.353
where: short stacking energy: -118.694
Base-Backbone interact. energy: -0.691
local terms energy: -146.351954
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -36.646
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -400.504271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.135993 (E_RNA)
where:
Base-Base interactions energy: -269.765
where: short stacking energy: -119.237
Base-Backbone interact. energy: -1.427
local terms energy: -136.944468
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -28.685
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -397.193891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.193891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.708614 (E_RNA)
where:
Base-Base interactions energy: -274.508
where: short stacking energy: -119.993
Base-Backbone interact. energy: 0.176
local terms energy: -129.376221
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -33.698
Dist. restrs. and SS energy: 6.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -249.297160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.238754 (E_RNA)
where:
Base-Base interactions energy: -152.347
where: short stacking energy: -61.207
Base-Backbone interact. energy: -1.222
local terms energy: -101.669885
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -23.734
flat angles P-C4'-P energy: -14.481
tors. eta vs tors. theta energy: -7.811
Dist. restrs. and SS energy: 5.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -296.438044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.083933 (E_RNA)
where:
Base-Base interactions energy: -182.660
where: short stacking energy: -83.725
Base-Backbone interact. energy: 0.191
local terms energy: -122.719689
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 8.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -557.665234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.665234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.122929 (E_RNA)
where:
Base-Base interactions energy: -382.449
where: short stacking energy: -173.962
Base-Backbone interact. energy: -0.248
local terms energy: -181.425448
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -41.415
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -59.205
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -535.507016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.091752 (E_RNA)
where:
Base-Base interactions energy: -373.472
where: short stacking energy: -163.963
Base-Backbone interact. energy: -0.306
local terms energy: -168.313608
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -50.962
Dist. restrs. and SS energy: 6.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -540.258913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.524498 (E_RNA)
where:
Base-Base interactions energy: -377.256
where: short stacking energy: -165.407
Base-Backbone interact. energy: 2.629
local terms energy: -171.897292
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -35.817
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -52.224
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -542.502622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.502622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.846293 (E_RNA)
where:
Base-Base interactions energy: -375.689
where: short stacking energy: -158.763
Base-Backbone interact. energy: 0.647
local terms energy: -173.803867
where:
bonds (distance) C4'-P energy: -34.757
bonds (distance) P-C4' energy: -33.528
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -441.968029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.968029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.372276 (E_RNA)
where:
Base-Base interactions energy: -286.227
where: short stacking energy: -141.802
Base-Backbone interact. energy: -0.594
local terms energy: -160.550663
where:
bonds (distance) C4'-P energy: -34.807
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -38.541
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -458.315080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.315080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.030263 (E_RNA)
where:
Base-Base interactions energy: -313.927
where: short stacking energy: -137.307
Base-Backbone interact. energy: -0.245
local terms energy: -150.859029
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -37.387
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 6.715 (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: 290
Temperature: 1.200000
Total energy: -426.799627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.799627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.034770 (E_RNA)
where:
Base-Base interactions energy: -281.434
where: short stacking energy: -126.357
Base-Backbone interact. energy: -0.197
local terms energy: -152.435817
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -42.338
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -394.911612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.911612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.761726 (E_RNA)
where:
Base-Base interactions energy: -259.353
where: short stacking energy: -118.670
Base-Backbone interact. energy: -1.325
local terms energy: -143.177833
where:
bonds (distance) C4'-P energy: -21.890
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -32.808
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -301.980377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.303059 (E_RNA)
where:
Base-Base interactions energy: -184.356
where: short stacking energy: -95.377
Base-Backbone interact. energy: 0.318
local terms energy: -131.078766
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -26.245
Dist. restrs. and SS energy: 10.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -252.855668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.010995 (E_RNA)
where:
Base-Base interactions energy: -146.587
where: short stacking energy: -64.851
Base-Backbone interact. energy: 1.044
local terms energy: -113.468576
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -4.434
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -571.934717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.594594 (E_RNA)
where:
Base-Base interactions energy: -392.083
where: short stacking energy: -159.930
Base-Backbone interact. energy: -0.439
local terms energy: -187.072918
where:
bonds (distance) C4'-P energy: -36.797
bonds (distance) P-C4' energy: -36.934
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -51.578
Dist. restrs. and SS energy: 7.660 (S_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: 291
Temperature: 0.950000
Total energy: -562.897375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.579643 (E_RNA)
where:
Base-Base interactions energy: -394.427
where: short stacking energy: -169.825
Base-Backbone interact. energy: -0.012
local terms energy: -175.262120
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -52.820
Dist. restrs. and SS energy: 6.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -528.974476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.974476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.287752 (E_RNA)
where:
Base-Base interactions energy: -360.120
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.050
local terms energy: -175.118264
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -52.941
Dist. restrs. and SS energy: 6.313 (S_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: 291
Temperature: 1.050000
Total energy: -451.019739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.019739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.835217 (E_RNA)
where:
Base-Base interactions energy: -296.396
where: short stacking energy: -147.082
Base-Backbone interact. energy: -1.346
local terms energy: -160.093147
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -44.634
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -521.161815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.161815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.867262 (E_RNA)
where:
Base-Base interactions energy: -358.228
where: short stacking energy: -156.024
Base-Backbone interact. energy: -0.135
local terms energy: -170.504333
where:
bonds (distance) C4'-P energy: -33.445
bonds (distance) P-C4' energy: -34.226
flat angles C4'-P-C4' energy: -35.145
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -41.915
Dist. restrs. and SS energy: 7.705 (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: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -453.501813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.691915 (E_RNA)
where:
Base-Base interactions energy: -311.524
where: short stacking energy: -126.590
Base-Backbone interact. energy: -0.489
local terms energy: -147.678191
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -24.103
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -40.799
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -392.618229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.618229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.481449 (E_RNA)
where:
Base-Base interactions energy: -258.930
where: short stacking energy: -115.631
Base-Backbone interact. energy: 2.769
local terms energy: -142.885399
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -37.011
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -32.400
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -322.203185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.203185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.981804 (E_RNA)
where:
Base-Base interactions energy: -205.073
where: short stacking energy: -85.573
Base-Backbone interact. energy: -1.093
local terms energy: -130.826048
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -26.526
Dist. restrs. and SS energy: 14.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -350.566008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.566008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.603613 (E_RNA)
where:
Base-Base interactions energy: -226.236
where: short stacking energy: -88.028
Base-Backbone interact. energy: 1.748
local terms energy: -134.115340
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -33.653
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -18.766
Dist. restrs. and SS energy: 8.038 (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: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -204.586971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.586971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.977104 (E_RNA)
where:
Base-Base interactions energy: -108.949
where: short stacking energy: -60.091
Base-Backbone interact. energy: -1.067
local terms energy: -100.961601
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -8.499
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -571.088821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.195970 (E_RNA)
where:
Base-Base interactions energy: -387.689
where: short stacking energy: -176.245
Base-Backbone interact. energy: -0.686
local terms energy: -188.821159
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -36.938
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -58.744
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: 2, replica: 6
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -562.741237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.741237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.198347 (E_RNA)
where:
Base-Base interactions energy: -385.710
where: short stacking energy: -166.622
Base-Backbone interact. energy: -0.291
local terms energy: -183.196860
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -33.811
flat angles C4'-P-C4' energy: -40.066
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -53.369
Dist. restrs. and SS energy: 6.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -526.875204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.875204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.150248 (E_RNA)
where:
Base-Base interactions energy: -369.511
where: short stacking energy: -146.728
Base-Backbone interact. energy: -0.757
local terms energy: -162.882716
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -35.763
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 6.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -485.635816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.635816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.252926 (E_RNA)
where:
Base-Base interactions energy: -326.683
where: short stacking energy: -149.106
Base-Backbone interact. energy: -0.143
local terms energy: -165.427112
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -531.931223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.931223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.519888 (E_RNA)
where:
Base-Base interactions energy: -359.294
where: short stacking energy: -159.645
Base-Backbone interact. energy: -0.051
local terms energy: -179.175582
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -37.835
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -50.959
Dist. restrs. and SS energy: 6.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -466.654283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.654283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.534378 (E_RNA)
where:
Base-Base interactions energy: -311.621
where: short stacking energy: -148.941
Base-Backbone interact. energy: -0.668
local terms energy: -161.904078
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -418.321264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.321264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.335488 (E_RNA)
where:
Base-Base interactions energy: -271.224
where: short stacking energy: -130.819
Base-Backbone interact. energy: -0.359
local terms energy: -154.752700
where:
bonds (distance) C4'-P energy: -33.436
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 8.014 (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: 2
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -307.744751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.744751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.727110 (E_RNA)
where:
Base-Base interactions energy: -198.254
where: short stacking energy: -97.931
Base-Backbone interact. energy: 0.594
local terms energy: -117.178965
where:
bonds (distance) C4'-P energy: -19.068
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -18.480
Dist. restrs. and SS energy: 5.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -367.522604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.522604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.151138 (E_RNA)
where:
Base-Base interactions energy: -239.147
where: short stacking energy: -100.253
Base-Backbone interact. energy: -0.776
local terms energy: -135.472260
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -27.239
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -206.951967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.300230 (E_RNA)
where:
Base-Base interactions energy: -107.085
where: short stacking energy: -50.658
Base-Backbone interact. energy: 1.804
local terms energy: -110.018738
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -39.303
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -14.555
tors. eta vs tors. theta energy: -0.869
Dist. restrs. and SS energy: 8.348 (S_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: 293
Temperature: 0.900000
Total energy: -590.528674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.594008 (E_RNA)
where:
Base-Base interactions energy: -403.709
where: short stacking energy: -177.677
Base-Backbone interact. energy: 0.369
local terms energy: -194.070093
where:
bonds (distance) C4'-P energy: -36.574
bonds (distance) P-C4' energy: -35.394
flat angles C4'-P-C4' energy: -37.823
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -57.344
Dist. restrs. and SS energy: 6.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -538.711310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.711310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.956034 (E_RNA)
where:
Base-Base interactions energy: -372.636
where: short stacking energy: -170.399
Base-Backbone interact. energy: -0.508
local terms energy: -172.163450
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -34.120
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -525.539542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.275655 (E_RNA)
where:
Base-Base interactions energy: -343.450
where: short stacking energy: -154.888
Base-Backbone interact. energy: -0.352
local terms energy: -188.473953
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -40.475
flat angles C4'-P-C4' energy: -40.709
flat angles P-C4'-P energy: -28.939
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 6.736 (S_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: 293
Temperature: 1.050000
Total energy: -512.000142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.267242 (E_RNA)
where:
Base-Base interactions energy: -351.922
where: short stacking energy: -151.984
Base-Backbone interact. energy: -0.346
local terms energy: -165.999120
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -460.965422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.965422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.459597 (E_RNA)
where:
Base-Base interactions energy: -293.509
where: short stacking energy: -131.162
Base-Backbone interact. energy: -0.905
local terms energy: -174.892185
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -34.514
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 7.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -435.245423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.792308 (E_RNA)
where:
Base-Base interactions energy: -284.462
where: short stacking energy: -114.044
Base-Backbone interact. energy: -0.467
local terms energy: -156.863309
where:
bonds (distance) C4'-P energy: -29.973
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -35.800
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -36.959
Dist. restrs. and SS energy: 6.547 (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: 7
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -402.367896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.826616 (E_RNA)
where:
Base-Base interactions energy: -268.374
where: short stacking energy: -118.143
Base-Backbone interact. energy: -0.258
local terms energy: -141.194210
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -31.107
Dist. restrs. and SS energy: 7.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -410.602773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.120371 (E_RNA)
where:
Base-Base interactions energy: -274.015
where: short stacking energy: -125.573
Base-Backbone interact. energy: -0.008
local terms energy: -146.115177
where:
bonds (distance) C4'-P energy: -34.216
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -33.184
Dist. restrs. and SS energy: 7.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -335.565585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.011686 (E_RNA)
where:
Base-Base interactions energy: -221.619
where: short stacking energy: -102.914
Base-Backbone interact. energy: -0.457
local terms energy: -125.934805
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -25.976
Dist. restrs. and SS energy: 10.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -190.775135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.775135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.882680 (E_RNA)
where:
Base-Base interactions energy: -103.556
where: short stacking energy: -61.103
Base-Backbone interact. energy: -0.002
local terms energy: -94.758418
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -15.445
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: 1.023
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -567.550825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.550825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.466093 (E_RNA)
where:
Base-Base interactions energy: -384.090
where: short stacking energy: -171.786
Base-Backbone interact. energy: -0.299
local terms energy: -189.077235
where:
bonds (distance) C4'-P energy: -33.633
bonds (distance) P-C4' energy: -35.591
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -55.210
Dist. restrs. and SS energy: 5.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -542.138055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.904210 (E_RNA)
where:
Base-Base interactions energy: -367.102
where: short stacking energy: -154.823
Base-Backbone interact. energy: -0.790
local terms energy: -181.012815
where:
bonds (distance) C4'-P energy: -37.045
bonds (distance) P-C4' energy: -40.534
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 6.766 (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: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -545.420641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.781827 (E_RNA)
where:
Base-Base interactions energy: -387.828
where: short stacking energy: -165.353
Base-Backbone interact. energy: -0.160
local terms energy: -163.793790
where:
bonds (distance) C4'-P energy: -22.825
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -37.815
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -51.851
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -510.691670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.751576 (E_RNA)
where:
Base-Base interactions energy: -349.100
where: short stacking energy: -163.696
Base-Backbone interact. energy: -0.951
local terms energy: -167.700373
where:
bonds (distance) C4'-P energy: -32.489
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 7.060 (S_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: 294
Temperature: 1.100000
Total energy: -468.254190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.254190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.670027 (E_RNA)
where:
Base-Base interactions energy: -327.035
where: short stacking energy: -132.211
Base-Backbone interact. energy: -0.084
local terms energy: -147.551555
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -40.074
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -438.826383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.826383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.935205 (E_RNA)
where:
Base-Base interactions energy: -296.814
where: short stacking energy: -146.895
Base-Backbone interact. energy: 0.114
local terms energy: -149.236035
where:
bonds (distance) C4'-P energy: -29.809
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -42.761
Dist. restrs. and SS energy: 7.109 (S_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: 294
Temperature: 1.200000
Total energy: -429.233648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.233648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.223403 (E_RNA)
where:
Base-Base interactions energy: -269.777
where: short stacking energy: -123.614
Base-Backbone interact. energy: -0.459
local terms energy: -164.987416
where:
bonds (distance) C4'-P energy: -31.852
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -38.109
Dist. restrs. and SS energy: 5.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -391.534440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.030741 (E_RNA)
where:
Base-Base interactions energy: -260.816
where: short stacking energy: -125.925
Base-Backbone interact. energy: -0.434
local terms energy: -140.671250
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.890 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -321.980807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.652287 (E_RNA)
where:
Base-Base interactions energy: -201.409
where: short stacking energy: -85.116
Base-Backbone interact. energy: -0.887
local terms energy: -129.355782
where:
bonds (distance) C4'-P energy: -32.089
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -27.698
Dist. restrs. and SS energy: 9.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -207.515734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.515734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.246199 (E_RNA)
where:
Base-Base interactions energy: -106.828
where: short stacking energy: -56.618
Base-Backbone interact. energy: -0.559
local terms energy: -105.859017
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -16.449
tors. eta vs tors. theta energy: -7.455
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -581.375987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.139697 (E_RNA)
where:
Base-Base interactions energy: -407.283
where: short stacking energy: -181.665
Base-Backbone interact. energy: -0.450
local terms energy: -180.406781
where:
bonds (distance) C4'-P energy: -36.493
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -26.959
tors. eta vs tors. theta energy: -55.633
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -566.121192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.121192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.107123 (E_RNA)
where:
Base-Base interactions energy: -389.588
where: short stacking energy: -168.671
Base-Backbone interact. energy: -0.092
local terms energy: -183.860252
where:
bonds (distance) C4'-P energy: -34.301
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -53.482
Dist. restrs. and SS energy: 6.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -517.501955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.501955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.458870 (E_RNA)
where:
Base-Base interactions energy: -367.771
where: short stacking energy: -159.929
Base-Backbone interact. energy: -0.361
local terms energy: -156.327080
where:
bonds (distance) C4'-P energy: -40.544
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -44.023
Dist. restrs. and SS energy: 6.957 (S_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: 295
Temperature: 1.050000
Total energy: -514.360528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.059402 (E_RNA)
where:
Base-Base interactions energy: -372.877
where: short stacking energy: -161.915
Base-Backbone interact. energy: -0.253
local terms energy: -146.929614
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -51.215
Dist. restrs. and SS energy: 5.699 (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: 295
Temperature: 1.100000
Total energy: -467.254641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.254641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.643788 (E_RNA)
where:
Base-Base interactions energy: -313.173
where: short stacking energy: -132.155
Base-Backbone interact. energy: 0.095
local terms energy: -159.565924
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -37.001
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -40.595
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -427.766109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.882050 (E_RNA)
where:
Base-Base interactions energy: -273.466
where: short stacking energy: -117.853
Base-Backbone interact. energy: -1.280
local terms energy: -160.136963
where:
bonds (distance) C4'-P energy: -34.792
bonds (distance) P-C4' energy: -36.057
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -29.258
tors. eta vs tors. theta energy: -29.310
Dist. restrs. and SS energy: 7.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -428.966373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.007842 (E_RNA)
where:
Base-Base interactions energy: -288.605
where: short stacking energy: -129.659
Base-Backbone interact. energy: 0.037
local terms energy: -147.859410
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -40.213
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -405.456105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.456105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.453175 (E_RNA)
where:
Base-Base interactions energy: -275.330
where: short stacking energy: -119.058
Base-Backbone interact. energy: 0.984
local terms energy: -138.454937
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -34.861
Dist. restrs. and SS energy: 6.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -320.734200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.734200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.844233 (E_RNA)
where:
Base-Base interactions energy: -220.768
where: short stacking energy: -100.408
Base-Backbone interact. energy: -1.251
local terms energy: -106.825137
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -10.024
tors. eta vs tors. theta energy: -14.403
Dist. restrs. and SS energy: 8.110 (S_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: 295
Temperature: 1.350000
Total energy: -192.942802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.942802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.189995 (E_RNA)
where:
Base-Base interactions energy: -89.065
where: short stacking energy: -47.546
Base-Backbone interact. energy: -0.702
local terms energy: -112.423075
where:
bonds (distance) C4'-P energy: -33.518
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -2.362
Dist. restrs. and SS energy: 9.247 (S_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: 296
Temperature: 0.900000
Total energy: -573.403089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.403089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.310413 (E_RNA)
where:
Base-Base interactions energy: -395.084
where: short stacking energy: -171.421
Base-Backbone interact. energy: -0.148
local terms energy: -186.078509
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -35.859
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -62.081
Dist. restrs. and SS energy: 7.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -554.599849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.599849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.336731 (E_RNA)
where:
Base-Base interactions energy: -373.674
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.978
local terms energy: -186.684844
where:
bonds (distance) C4'-P energy: -39.674
bonds (distance) P-C4' energy: -38.062
flat angles C4'-P-C4' energy: -36.848
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 6.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -547.906203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.906203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.522249 (E_RNA)
where:
Base-Base interactions energy: -386.909
where: short stacking energy: -169.810
Base-Backbone interact. energy: -0.111
local terms energy: -167.501944
where:
bonds (distance) C4'-P energy: -21.015
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -54.969
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -475.689230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.689230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.758296 (E_RNA)
where:
Base-Base interactions energy: -320.897
where: short stacking energy: -135.188
Base-Backbone interact. energy: 0.098
local terms energy: -162.958713
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -43.893
Dist. restrs. and SS energy: 8.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -474.210416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.210416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.519702 (E_RNA)
where:
Base-Base interactions energy: -331.375
where: short stacking energy: -151.505
Base-Backbone interact. energy: -0.216
local terms energy: -149.928194
where:
bonds (distance) C4'-P energy: -32.836
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -42.981
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -451.804534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.804534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.839245 (E_RNA)
where:
Base-Base interactions energy: -308.002
where: short stacking energy: -137.414
Base-Backbone interact. energy: -0.399
local terms energy: -150.438222
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -28.638
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -35.124
Dist. restrs. and SS energy: 7.035 (S_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: -411.162805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.470477 (E_RNA)
where:
Base-Base interactions energy: -255.826
where: short stacking energy: -107.059
Base-Backbone interact. energy: -0.291
local terms energy: -162.353093
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -35.554
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -35.087
Dist. restrs. and SS energy: 7.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -394.140262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.140262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.432916 (E_RNA)
where:
Base-Base interactions energy: -267.251
where: short stacking energy: -110.912
Base-Backbone interact. energy: -0.379
local terms energy: -134.665830
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -26.316
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -359.473619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.473619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.724880 (E_RNA)
where:
Base-Base interactions energy: -255.921
where: short stacking energy: -99.797
Base-Backbone interact. energy: -0.247
local terms energy: -108.557540
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -16.865
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -217.832978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.832978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.284624 (E_RNA)
where:
Base-Base interactions energy: -120.156
where: short stacking energy: -65.602
Base-Backbone interact. energy: -1.155
local terms energy: -106.942678
where:
bonds (distance) C4'-P energy: -19.995
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -8.679
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -576.349596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.664629 (E_RNA)
where:
Base-Base interactions energy: -396.582
where: short stacking energy: -176.304
Base-Backbone interact. energy: -0.019
local terms energy: -188.735877
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -40.339
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -56.514
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -566.843620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.843620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.297540 (E_RNA)
where:
Base-Base interactions energy: -402.319
where: short stacking energy: -176.387
Base-Backbone interact. energy: -0.029
local terms energy: -170.949376
where:
bonds (distance) C4'-P energy: -35.633
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -56.371
Dist. restrs. and SS energy: 6.454 (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: 6
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -542.801205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.801205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.777209 (E_RNA)
where:
Base-Base interactions energy: -374.703
where: short stacking energy: -159.100
Base-Backbone interact. energy: 0.529
local terms energy: -175.603019
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -54.934
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -492.141228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.293050 (E_RNA)
where:
Base-Base interactions energy: -339.917
where: short stacking energy: -136.202
Base-Backbone interact. energy: -0.649
local terms energy: -157.726468
where:
bonds (distance) C4'-P energy: -33.319
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -42.893
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -483.461248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.191808 (E_RNA)
where:
Base-Base interactions energy: -327.654
where: short stacking energy: -139.041
Base-Backbone interact. energy: -0.699
local terms energy: -160.839143
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -28.358
tors. eta vs tors. theta energy: -39.459
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -439.123331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.394308 (E_RNA)
where:
Base-Base interactions energy: -288.859
where: short stacking energy: -137.965
Base-Backbone interact. energy: -0.723
local terms energy: -156.812158
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -36.341
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -431.828454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.828454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.813359 (E_RNA)
where:
Base-Base interactions energy: -293.008
where: short stacking energy: -137.236
Base-Backbone interact. energy: -1.014
local terms energy: -144.791833
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -407.701319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.701319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.166073 (E_RNA)
where:
Base-Base interactions energy: -275.468
where: short stacking energy: -126.453
Base-Backbone interact. energy: 0.337
local terms energy: -138.444962
where:
bonds (distance) C4'-P energy: -25.517
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -373.335418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.335418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.766685 (E_RNA)
where:
Base-Base interactions energy: -250.390
where: short stacking energy: -108.317
Base-Backbone interact. energy: 6.649
local terms energy: -136.025779
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -19.954
Dist. restrs. and SS energy: 6.431 (S_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: 297
Temperature: 1.350000
Total energy: -252.890596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.890596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.766137 (E_RNA)
where:
Base-Base interactions energy: -162.327
where: short stacking energy: -91.572
Base-Backbone interact. energy: -0.314
local terms energy: -95.178633
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -23.394
flat angles C4'-P-C4' energy: -20.894
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -9.590
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -583.040398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.040398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.935696 (E_RNA)
where:
Base-Base interactions energy: -390.685
where: short stacking energy: -179.701
Base-Backbone interact. energy: -0.682
local terms energy: -198.011741
where:
bonds (distance) C4'-P energy: -36.609
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -38.976
flat angles P-C4'-P energy: -28.386
tors. eta vs tors. theta energy: -58.725
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -564.991543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.031151 (E_RNA)
where:
Base-Base interactions energy: -394.690
where: short stacking energy: -175.612
Base-Backbone interact. energy: -0.008
local terms energy: -177.332661
where:
bonds (distance) C4'-P energy: -33.108
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -56.597
Dist. restrs. and SS energy: 7.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -538.138509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.688212 (E_RNA)
where:
Base-Base interactions energy: -369.733
where: short stacking energy: -159.588
Base-Backbone interact. energy: 1.224
local terms energy: -176.178708
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -50.811
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -515.796008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.796008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.183378 (E_RNA)
where:
Base-Base interactions energy: -353.423
where: short stacking energy: -163.337
Base-Backbone interact. energy: -0.046
local terms energy: -172.350540
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -37.580
flat angles P-C4'-P energy: -18.337
tors. eta vs tors. theta energy: -52.016
Dist. restrs. and SS energy: 7.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -475.437586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.427305 (E_RNA)
where:
Base-Base interactions energy: -326.402
where: short stacking energy: -126.908
Base-Backbone interact. energy: -2.023
local terms energy: -155.449541
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -33.007
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 7.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -431.629455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.629455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.579644 (E_RNA)
where:
Base-Base interactions energy: -284.959
where: short stacking energy: -136.672
Base-Backbone interact. energy: -0.088
local terms energy: -152.532701
where:
bonds (distance) C4'-P energy: -33.912
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -37.436
Dist. restrs. and SS energy: 5.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -443.143101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.143101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.949456 (E_RNA)
where:
Base-Base interactions energy: -300.115
where: short stacking energy: -136.420
Base-Backbone interact. energy: -1.063
local terms energy: -148.771493
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -41.285
Dist. restrs. and SS energy: 6.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -403.433870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.433870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.105757 (E_RNA)
where:
Base-Base interactions energy: -272.954
where: short stacking energy: -114.253
Base-Backbone interact. energy: -0.150
local terms energy: -137.000791
where:
bonds (distance) C4'-P energy: -27.433
bonds (distance) P-C4' energy: -34.672
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -29.136
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: 9, replica: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -381.486244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.476734 (E_RNA)
where:
Base-Base interactions energy: -250.547
where: short stacking energy: -106.679
Base-Backbone interact. energy: 0.037
local terms energy: -137.966422
where:
bonds (distance) C4'-P energy: -35.008
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -32.351
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -265.401621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.662162 (E_RNA)
where:
Base-Base interactions energy: -165.615
where: short stacking energy: -75.975
Base-Backbone interact. energy: -1.102
local terms energy: -108.011442
where:
bonds (distance) C4'-P energy: -31.414
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -26.374
flat angles P-C4'-P energy: -11.700
tors. eta vs tors. theta energy: -5.965
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -575.981678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.981678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.928787 (E_RNA)
where:
Base-Base interactions energy: -393.925
where: short stacking energy: -176.600
Base-Backbone interact. energy: 1.247
local terms energy: -190.518286
where:
bonds (distance) C4'-P energy: -35.087
bonds (distance) P-C4' energy: -37.452
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -57.053
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -541.719918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.519438 (E_RNA)
where:
Base-Base interactions energy: -379.333
where: short stacking energy: -159.616
Base-Backbone interact. energy: 1.029
local terms energy: -170.215297
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -47.975
Dist. restrs. and SS energy: 6.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -564.887992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.887992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.619187 (E_RNA)
where:
Base-Base interactions energy: -390.609
where: short stacking energy: -177.064
Base-Backbone interact. energy: -0.088
local terms energy: -180.543490
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -37.021
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -57.503
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -524.842428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.773935 (E_RNA)
where:
Base-Base interactions energy: -358.691
where: short stacking energy: -159.774
Base-Backbone interact. energy: 1.260
local terms energy: -173.342010
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -487.912019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.912019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.523570 (E_RNA)
where:
Base-Base interactions energy: -334.148
where: short stacking energy: -142.256
Base-Backbone interact. energy: -0.145
local terms energy: -160.116946
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -43.243
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -437.354820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.354820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.299463 (E_RNA)
where:
Base-Base interactions energy: -288.933
where: short stacking energy: -127.202
Base-Backbone interact. energy: -0.307
local terms energy: -155.059413
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 6.945 (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: 299
Temperature: 1.200000
Total energy: -408.847945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.847945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.888878 (E_RNA)
where:
Base-Base interactions energy: -248.711
where: short stacking energy: -120.259
Base-Backbone interact. energy: -0.199
local terms energy: -164.978264
where:
bonds (distance) C4'-P energy: -36.819
bonds (distance) P-C4' energy: -34.453
flat angles C4'-P-C4' energy: -35.170
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -34.260
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -422.020863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.020863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.637006 (E_RNA)
where:
Base-Base interactions energy: -280.992
where: short stacking energy: -118.685
Base-Backbone interact. energy: -0.132
local terms energy: -146.512904
where:
bonds (distance) C4'-P energy: -33.855
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -37.669
Dist. restrs. and SS energy: 5.616 (S_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: 299
Temperature: 1.300000
Total energy: -378.471479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.471479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.495383 (E_RNA)
where:
Base-Base interactions energy: -249.306
where: short stacking energy: -119.638
Base-Backbone interact. energy: -0.450
local terms energy: -134.740041
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -249.276488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.276488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.792388 (E_RNA)
where:
Base-Base interactions energy: -138.385
where: short stacking energy: -71.108
Base-Backbone interact. energy: 4.292
local terms energy: -122.330782
where:
bonds (distance) C4'-P energy: -33.493
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -12.760
tors. eta vs tors. theta energy: -14.471
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -587.766739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.766739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.649067 (E_RNA)
where:
Base-Base interactions energy: -399.994
where: short stacking energy: -171.098
Base-Backbone interact. energy: -0.056
local terms energy: -195.108791
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -38.518
flat angles C4'-P-C4' energy: -40.422
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -57.759
Dist. restrs. and SS energy: 6.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -534.241611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.241611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.916074 (E_RNA)
where:
Base-Base interactions energy: -373.496
where: short stacking energy: -151.613
Base-Backbone interact. energy: -0.413
local terms energy: -167.007717
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 6.674 (S_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: 300
Temperature: 1.000000
Total energy: -557.821854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.667095 (E_RNA)
where:
Base-Base interactions energy: -381.632
where: short stacking energy: -161.422
Base-Backbone interact. energy: -0.005
local terms energy: -183.936599
where:
bonds (distance) C4'-P energy: -36.630
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -552.892095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.214013 (E_RNA)
where:
Base-Base interactions energy: -389.283
where: short stacking energy: -156.437
Base-Backbone interact. energy: -0.127
local terms energy: -169.803498
where:
bonds (distance) C4'-P energy: -35.737
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -51.550
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -468.563826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.563826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.360172 (E_RNA)
where:
Base-Base interactions energy: -324.075
where: short stacking energy: -139.686
Base-Backbone interact. energy: -1.099
local terms energy: -149.186483
where:
bonds (distance) C4'-P energy: -31.117
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -34.933
Dist. restrs. and SS energy: 5.796 (S_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: 300
Temperature: 1.150000
Total energy: -495.010929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.010929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.253955 (E_RNA)
where:
Base-Base interactions energy: -339.783
where: short stacking energy: -138.423
Base-Backbone interact. energy: 0.079
local terms energy: -161.549922
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -30.967
tors. eta vs tors. theta energy: -38.200
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -416.900539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.465340 (E_RNA)
where:
Base-Base interactions energy: -273.274
where: short stacking energy: -125.718
Base-Backbone interact. energy: -0.590
local terms energy: -149.600582
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -34.284
Dist. restrs. and SS energy: 6.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -381.634788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.634788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.508612 (E_RNA)
where:
Base-Base interactions energy: -244.589
where: short stacking energy: -105.805
Base-Backbone interact. energy: -0.220
local terms energy: -143.699446
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -26.607
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -320.957465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.957465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.849827 (E_RNA)
where:
Base-Base interactions energy: -197.467
where: short stacking energy: -95.485
Base-Backbone interact. energy: -0.432
local terms energy: -129.950168
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -250.375372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.375372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.371919 (E_RNA)
where:
Base-Base interactions energy: -147.948
where: short stacking energy: -66.515
Base-Backbone interact. energy: -0.178
local terms energy: -110.245838
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -9.807
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -576.575401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.575401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.590012 (E_RNA)
where:
Base-Base interactions energy: -395.744
where: short stacking energy: -170.854
Base-Backbone interact. energy: 0.011
local terms energy: -187.165973
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -37.695
flat angles P-C4'-P energy: -26.859
tors. eta vs tors. theta energy: -56.551
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -556.848641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.181077 (E_RNA)
where:
Base-Base interactions energy: -386.068
where: short stacking energy: -162.680
Base-Backbone interact. energy: -0.263
local terms energy: -176.849809
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -55.640
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -547.951346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.951346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.488655 (E_RNA)
where:
Base-Base interactions energy: -370.943
where: short stacking energy: -157.922
Base-Backbone interact. energy: -0.156
local terms energy: -183.388863
where:
bonds (distance) C4'-P energy: -36.937
bonds (distance) P-C4' energy: -38.171
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -30.313
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -520.411715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.502936 (E_RNA)
where:
Base-Base interactions energy: -372.593
where: short stacking energy: -144.316
Base-Backbone interact. energy: -0.134
local terms energy: -153.775853
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -37.002
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -477.963447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.963447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.364296 (E_RNA)
where:
Base-Base interactions energy: -334.486
where: short stacking energy: -134.057
Base-Backbone interact. energy: -0.583
local terms energy: -149.294706
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -32.446
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -39.787
Dist. restrs. and SS energy: 6.401 (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: 301
Temperature: 1.150000
Total energy: -477.543225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.217400 (E_RNA)
where:
Base-Base interactions energy: -316.277
where: short stacking energy: -133.792
Base-Backbone interact. energy: -0.477
local terms energy: -167.463583
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 6.674 (S_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: 301
Temperature: 1.200000
Total energy: -399.682454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.980744 (E_RNA)
where:
Base-Base interactions energy: -269.617
where: short stacking energy: -118.864
Base-Backbone interact. energy: -1.043
local terms energy: -135.320446
where:
bonds (distance) C4'-P energy: -18.227
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -387.934371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.934371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.735595 (E_RNA)
where:
Base-Base interactions energy: -252.225
where: short stacking energy: -111.742
Base-Backbone interact. energy: -0.180
local terms energy: -141.330299
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -31.871
Dist. restrs. and SS energy: 5.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -359.718047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.718047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.278940 (E_RNA)
where:
Base-Base interactions energy: -236.813
where: short stacking energy: -110.066
Base-Backbone interact. energy: -0.399
local terms energy: -129.067474
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -31.601
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -286.536691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.432710 (E_RNA)
where:
Base-Base interactions energy: -175.230
where: short stacking energy: -92.637
Base-Backbone interact. energy: -0.267
local terms energy: -116.935707
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -18.426
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -572.484818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.484818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.726754 (E_RNA)
where:
Base-Base interactions energy: -393.174
where: short stacking energy: -175.870
Base-Backbone interact. energy: -0.249
local terms energy: -185.472091
where:
bonds (distance) C4'-P energy: -39.755
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -36.729
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -52.960
Dist. restrs. and SS energy: 6.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -561.590710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.590710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.129325 (E_RNA)
where:
Base-Base interactions energy: -388.804
where: short stacking energy: -171.484
Base-Backbone interact. energy: -0.435
local terms energy: -178.890582
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -42.369
flat angles C4'-P-C4' energy: -35.399
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -51.628
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -538.012095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.628262 (E_RNA)
where:
Base-Base interactions energy: -379.322
where: short stacking energy: -169.592
Base-Backbone interact. energy: -0.101
local terms energy: -165.205277
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -47.272
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -504.673125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.673125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.331109 (E_RNA)
where:
Base-Base interactions energy: -342.258
where: short stacking energy: -147.901
Base-Backbone interact. energy: 0.018
local terms energy: -169.090551
where:
bonds (distance) C4'-P energy: -30.345
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 6.658 (S_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: 302
Temperature: 1.100000
Total energy: -467.978461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.978461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.887967 (E_RNA)
where:
Base-Base interactions energy: -324.824
where: short stacking energy: -132.144
Base-Backbone interact. energy: -0.406
local terms energy: -150.658305
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -34.447
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -456.203683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.203683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.491217 (E_RNA)
where:
Base-Base interactions energy: -302.389
where: short stacking energy: -135.614
Base-Backbone interact. energy: 0.007
local terms energy: -162.201709
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -42.354
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -395.046801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.046801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.881113 (E_RNA)
where:
Base-Base interactions energy: -259.934
where: short stacking energy: -113.774
Base-Backbone interact. energy: -0.347
local terms energy: -142.600267
where:
bonds (distance) C4'-P energy: -33.336
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -30.430
Dist. restrs. and SS energy: 7.834 (S_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: 302
Temperature: 1.250000
Total energy: -393.404204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.195073 (E_RNA)
where:
Base-Base interactions energy: -268.214
where: short stacking energy: -108.356
Base-Backbone interact. energy: 1.592
local terms energy: -133.572912
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 6.791 (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: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -333.156124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.156124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.698891 (E_RNA)
where:
Base-Base interactions energy: -222.107
where: short stacking energy: -101.715
Base-Backbone interact. energy: 1.350
local terms energy: -117.942394
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -24.374
Dist. restrs. and SS energy: 5.543 (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: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -248.882804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.882804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.539717 (E_RNA)
where:
Base-Base interactions energy: -164.505
where: short stacking energy: -75.099
Base-Backbone interact. energy: -0.547
local terms energy: -90.487343
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -1.331
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -559.060603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.989014 (E_RNA)
where:
Base-Base interactions energy: -374.801
where: short stacking energy: -152.210
Base-Backbone interact. energy: 2.706
local terms energy: -194.153500
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -42.371
flat angles C4'-P-C4' energy: -38.637
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -51.066
Dist. restrs. and SS energy: 6.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -550.207717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.207717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.243407 (E_RNA)
where:
Base-Base interactions energy: -386.986
where: short stacking energy: -170.651
Base-Backbone interact. energy: -0.013
local terms energy: -169.243814
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -36.500
flat angles P-C4'-P energy: -28.514
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -546.956728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.215014 (E_RNA)
where:
Base-Base interactions energy: -381.106
where: short stacking energy: -163.223
Base-Backbone interact. energy: -0.266
local terms energy: -172.843010
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -37.004
flat angles P-C4'-P energy: -26.355
tors. eta vs tors. theta energy: -51.423
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -471.444805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.444805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.440959 (E_RNA)
where:
Base-Base interactions energy: -329.604
where: short stacking energy: -146.126
Base-Backbone interact. energy: 0.075
local terms energy: -148.911707
where:
bonds (distance) C4'-P energy: -23.165
bonds (distance) P-C4' energy: -35.879
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -39.034
Dist. restrs. and SS energy: 6.996 (S_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: 303
Temperature: 1.100000
Total energy: -482.952588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.952588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.857573 (E_RNA)
where:
Base-Base interactions energy: -326.802
where: short stacking energy: -139.800
Base-Backbone interact. energy: -0.431
local terms energy: -163.624533
where:
bonds (distance) C4'-P energy: -34.108
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -40.772
Dist. restrs. and SS energy: 7.905 (S_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: 303
Temperature: 1.150000
Total energy: -436.975219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.986403 (E_RNA)
where:
Base-Base interactions energy: -285.779
where: short stacking energy: -130.643
Base-Backbone interact. energy: -0.530
local terms energy: -158.070082
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -37.233
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -41.981
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -395.064488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.064488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.973080 (E_RNA)
where:
Base-Base interactions energy: -272.292
where: short stacking energy: -117.853
Base-Backbone interact. energy: -0.236
local terms energy: -128.445010
where:
bonds (distance) C4'-P energy: -17.067
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -31.380
Dist. restrs. and SS energy: 5.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -344.303368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.303368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.959724 (E_RNA)
where:
Base-Base interactions energy: -231.563
where: short stacking energy: -103.636
Base-Backbone interact. energy: -0.697
local terms energy: -119.699829
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -22.238
Dist. restrs. and SS energy: 7.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -352.756366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.756366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.157200 (E_RNA)
where:
Base-Base interactions energy: -226.221
where: short stacking energy: -101.455
Base-Backbone interact. energy: -0.380
local terms energy: -136.556536
where:
bonds (distance) C4'-P energy: -30.645
bonds (distance) P-C4' energy: -35.003
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: -26.032
Dist. restrs. and SS energy: 10.401 (S_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: 303
Temperature: 1.350000
Total energy: -263.483040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.369011 (E_RNA)
where:
Base-Base interactions energy: -149.215
where: short stacking energy: -81.033
Base-Backbone interact. energy: -0.999
local terms energy: -121.155942
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -15.354
Dist. restrs. and SS energy: 7.886 (S_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: 304
Temperature: 0.900000
Total energy: -549.018563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.018563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.547316 (E_RNA)
where:
Base-Base interactions energy: -380.419
where: short stacking energy: -167.344
Base-Backbone interact. energy: -2.351
local terms energy: -172.776759
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -547.736794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.736794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.114629 (E_RNA)
where:
Base-Base interactions energy: -376.273
where: short stacking energy: -160.535
Base-Backbone interact. energy: -0.374
local terms energy: -177.468128
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -31.123
flat angles C4'-P-C4' energy: -36.320
flat angles P-C4'-P energy: -26.549
tors. eta vs tors. theta energy: -51.498
Dist. restrs. and SS energy: 6.378 (S_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: 304
Temperature: 1.000000
Total energy: -547.154751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.154751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.964012 (E_RNA)
where:
Base-Base interactions energy: -382.107
where: short stacking energy: -158.810
Base-Backbone interact. energy: -0.730
local terms energy: -171.126796
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -504.755086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.755086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.810525 (E_RNA)
where:
Base-Base interactions energy: -348.912
where: short stacking energy: -149.099
Base-Backbone interact. energy: -0.504
local terms energy: -161.393840
where:
bonds (distance) C4'-P energy: -34.397
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -26.040
tors. eta vs tors. theta energy: -40.606
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -496.427367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.427367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.940819 (E_RNA)
where:
Base-Base interactions energy: -339.378
where: short stacking energy: -145.937
Base-Backbone interact. energy: -0.135
local terms energy: -163.427062
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -438.490361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.159759 (E_RNA)
where:
Base-Base interactions energy: -295.630
where: short stacking energy: -129.135
Base-Backbone interact. energy: -0.472
local terms energy: -150.154201
where:
bonds (distance) C4'-P energy: -32.434
bonds (distance) P-C4' energy: -35.847
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -35.270
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -391.131821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.131821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.231965 (E_RNA)
where:
Base-Base interactions energy: -253.273
where: short stacking energy: -118.881
Base-Backbone interact. energy: -0.444
local terms energy: -145.099923
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -27.554
tors. eta vs tors. theta energy: -33.119
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -320.826257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.826257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.893720 (E_RNA)
where:
Base-Base interactions energy: -182.672
where: short stacking energy: -80.414
Base-Backbone interact. energy: -0.842
local terms energy: -142.378953
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -36.126
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -19.974
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -388.691824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.691824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.448492 (E_RNA)
where:
Base-Base interactions energy: -269.385
where: short stacking energy: -123.896
Base-Backbone interact. energy: -1.447
local terms energy: -124.616211
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -17.147
flat angles C4'-P-C4' energy: -21.879
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -33.222
Dist. restrs. and SS energy: 6.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -251.615580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.615580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.990710 (E_RNA)
where:
Base-Base interactions energy: -150.178
where: short stacking energy: -86.428
Base-Backbone interact. energy: 0.427
local terms energy: -108.239800
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -38.761
flat angles C4'-P-C4' energy: -14.426
flat angles P-C4'-P energy: -10.566
tors. eta vs tors. theta energy: -17.373
Dist. restrs. and SS energy: 6.375 (S_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: 305
Temperature: 0.900000
Total energy: -553.536868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.839593 (E_RNA)
where:
Base-Base interactions energy: -380.166
where: short stacking energy: -165.508
Base-Backbone interact. energy: -0.200
local terms energy: -179.473326
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -36.260
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -51.750
Dist. restrs. and SS energy: 6.303 (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: 5
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -559.353658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.353658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.753578 (E_RNA)
where:
Base-Base interactions energy: -389.687
where: short stacking energy: -159.962
Base-Backbone interact. energy: -0.649
local terms energy: -176.417716
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -37.323
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -52.367
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -520.527988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.527988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.499001 (E_RNA)
where:
Base-Base interactions energy: -374.285
where: short stacking energy: -167.068
Base-Backbone interact. energy: 1.330
local terms energy: -154.260310
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -49.954
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -504.323624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.574593 (E_RNA)
where:
Base-Base interactions energy: -349.057
where: short stacking energy: -150.233
Base-Backbone interact. energy: -0.114
local terms energy: -162.403697
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -44.670
Dist. restrs. and SS energy: 7.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -488.521588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.521588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.582988 (E_RNA)
where:
Base-Base interactions energy: -346.728
where: short stacking energy: -136.983
Base-Backbone interact. energy: 3.337
local terms energy: -152.492635
where:
bonds (distance) C4'-P energy: -31.356
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -36.960
Dist. restrs. and SS energy: 7.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -467.522400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.522400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.115196 (E_RNA)
where:
Base-Base interactions energy: -312.724
where: short stacking energy: -132.006
Base-Backbone interact. energy: -0.241
local terms energy: -161.150204
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -28.989
tors. eta vs tors. theta energy: -42.412
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -393.593807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.830481 (E_RNA)
where:
Base-Base interactions energy: -264.456
where: short stacking energy: -124.387
Base-Backbone interact. energy: -0.233
local terms energy: -136.141621
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -32.259
Dist. restrs. and SS energy: 7.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -375.671283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.314515 (E_RNA)
where:
Base-Base interactions energy: -226.999
where: short stacking energy: -108.003
Base-Backbone interact. energy: -0.904
local terms energy: -154.412397
where:
bonds (distance) C4'-P energy: -38.373
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -32.179
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -362.935490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.935490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.259531 (E_RNA)
where:
Base-Base interactions energy: -232.586
where: short stacking energy: -104.692
Base-Backbone interact. energy: -0.199
local terms energy: -137.474660
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -27.839
Dist. restrs. and SS energy: 7.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -276.234471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.234471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.717631 (E_RNA)
where:
Base-Base interactions energy: -151.647
where: short stacking energy: -76.381
Base-Backbone interact. energy: -0.872
local terms energy: -129.199282
where:
bonds (distance) C4'-P energy: -33.677
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -31.326
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -17.277
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -566.948478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.948478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.082205 (E_RNA)
where:
Base-Base interactions energy: -387.534
where: short stacking energy: -158.929
Base-Backbone interact. energy: -0.450
local terms energy: -186.098094
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -31.702
tors. eta vs tors. theta energy: -55.081
Dist. restrs. and SS energy: 7.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -555.872573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.872573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.697136 (E_RNA)
where:
Base-Base interactions energy: -381.169
where: short stacking energy: -172.482
Base-Backbone interact. energy: -0.138
local terms energy: -183.052478
where:
bonds (distance) C4'-P energy: -35.225
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -54.121
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -545.170696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.170696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.598919 (E_RNA)
where:
Base-Base interactions energy: -373.388
where: short stacking energy: -174.938
Base-Backbone interact. energy: -0.024
local terms energy: -182.207434
where:
bonds (distance) C4'-P energy: -33.924
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -57.100
Dist. restrs. and SS energy: 6.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.021 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -524.737480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.737480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.094892 (E_RNA)
where:
Base-Base interactions energy: -353.440
where: short stacking energy: -143.113
Base-Backbone interact. energy: -0.404
local terms energy: -177.251491
where:
bonds (distance) C4'-P energy: -35.821
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -51.358
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: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -493.827954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.958085 (E_RNA)
where:
Base-Base interactions energy: -336.862
where: short stacking energy: -138.347
Base-Backbone interact. energy: -0.454
local terms energy: -165.279051
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -35.855
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 8.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -481.464271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.464271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.227204 (E_RNA)
where:
Base-Base interactions energy: -321.784
where: short stacking energy: -136.021
Base-Backbone interact. energy: -0.461
local terms energy: -165.982137
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -37.660
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -42.216
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -420.476359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.476359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.450911 (E_RNA)
where:
Base-Base interactions energy: -271.951
where: short stacking energy: -131.948
Base-Backbone interact. energy: -0.251
local terms energy: -155.417855
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -41.916
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -393.163093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.163093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.001213 (E_RNA)
where:
Base-Base interactions energy: -258.770
where: short stacking energy: -111.071
Base-Backbone interact. energy: -0.047
local terms energy: -141.184702
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -10.325
tors. eta vs tors. theta energy: -36.306
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -343.715330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.715330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.013050 (E_RNA)
where:
Base-Base interactions energy: -222.679
where: short stacking energy: -102.113
Base-Backbone interact. energy: -0.748
local terms energy: -126.585265
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -22.748
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -257.847281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.692057 (E_RNA)
where:
Base-Base interactions energy: -155.525
where: short stacking energy: -76.811
Base-Backbone interact. energy: -1.336
local terms energy: -108.831406
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -33.413
flat angles C4'-P-C4' energy: -27.054
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -5.103
Dist. restrs. and SS energy: 7.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -568.290330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.700481 (E_RNA)
where:
Base-Base interactions energy: -394.995
where: short stacking energy: -164.699
Base-Backbone interact. energy: 1.690
local terms energy: -181.395357
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -39.184
flat angles C4'-P-C4' energy: -41.653
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -49.203
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -555.759348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.759348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.634567 (E_RNA)
where:
Base-Base interactions energy: -383.510
where: short stacking energy: -167.475
Base-Backbone interact. energy: -0.347
local terms energy: -179.777774
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -37.774
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 7.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -529.840562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.917813 (E_RNA)
where:
Base-Base interactions energy: -360.602
where: short stacking energy: -162.507
Base-Backbone interact. energy: -0.202
local terms energy: -175.114160
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -35.935
flat angles C4'-P-C4' energy: -35.931
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -501.818547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.325175 (E_RNA)
where:
Base-Base interactions energy: -330.552
where: short stacking energy: -144.778
Base-Backbone interact. energy: -0.394
local terms energy: -180.628310
where:
bonds (distance) C4'-P energy: -34.663
bonds (distance) P-C4' energy: -37.935
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -52.024
Dist. restrs. and SS energy: 6.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -509.870828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.870828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.236827 (E_RNA)
where:
Base-Base interactions energy: -351.633
where: short stacking energy: -137.114
Base-Backbone interact. energy: -0.210
local terms energy: -165.393816
where:
bonds (distance) C4'-P energy: -35.156
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -52.094
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: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -496.966018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.990104 (E_RNA)
where:
Base-Base interactions energy: -346.183
where: short stacking energy: -132.498
Base-Backbone interact. energy: -0.875
local terms energy: -156.931333
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -41.234
Dist. restrs. and SS energy: 7.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -405.489878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.712824 (E_RNA)
where:
Base-Base interactions energy: -263.657
where: short stacking energy: -127.482
Base-Backbone interact. energy: 0.224
local terms energy: -151.404178
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -37.776
Dist. restrs. and SS energy: 6.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -344.706160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.706160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.488794 (E_RNA)
where:
Base-Base interactions energy: -232.383
where: short stacking energy: -106.539
Base-Backbone interact. energy: -1.421
local terms energy: -118.684789
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -27.434
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -20.785
Dist. restrs. and SS energy: 7.783 (S_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: 307
Temperature: 1.300000
Total energy: -387.914828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.835100 (E_RNA)
where:
Base-Base interactions energy: -253.390
where: short stacking energy: -115.198
Base-Backbone interact. energy: 1.228
local terms energy: -142.673259
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -36.562
Dist. restrs. and SS energy: 6.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -264.983848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.983848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.380488 (E_RNA)
where:
Base-Base interactions energy: -158.541
where: short stacking energy: -71.101
Base-Backbone interact. energy: -0.355
local terms energy: -111.485328
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -13.722
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: 308
Temperature: 0.900000
Total energy: -564.131088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.131088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.280231 (E_RNA)
where:
Base-Base interactions energy: -389.950
where: short stacking energy: -168.242
Base-Backbone interact. energy: -0.272
local terms energy: -181.366745
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -37.119
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -58.128
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -546.226211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.226211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.116052 (E_RNA)
where:
Base-Base interactions energy: -377.929
where: short stacking energy: -148.042
Base-Backbone interact. energy: -0.126
local terms energy: -175.510771
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -33.731
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -29.613
tors. eta vs tors. theta energy: -44.908
Dist. restrs. and SS energy: 5.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -545.091396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.091396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.218223 (E_RNA)
where:
Base-Base interactions energy: -381.308
where: short stacking energy: -163.248
Base-Backbone interact. energy: -0.385
local terms energy: -170.121995
where:
bonds (distance) C4'-P energy: -30.986
bonds (distance) P-C4' energy: -34.429
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -499.814373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.814373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.178991 (E_RNA)
where:
Base-Base interactions energy: -342.084
where: short stacking energy: -146.083
Base-Backbone interact. energy: -0.814
local terms energy: -163.281505
where:
bonds (distance) C4'-P energy: -30.299
bonds (distance) P-C4' energy: -34.023
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -40.340
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -489.337012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.047353 (E_RNA)
where:
Base-Base interactions energy: -335.273
where: short stacking energy: -150.958
Base-Backbone interact. energy: -0.365
local terms energy: -160.409981
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -37.075
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -470.420139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.420139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.716527 (E_RNA)
where:
Base-Base interactions energy: -315.923
where: short stacking energy: -151.737
Base-Backbone interact. energy: -0.755
local terms energy: -161.038625
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 7.296 (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: 2
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -410.401719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.019126 (E_RNA)
where:
Base-Base interactions energy: -277.742
where: short stacking energy: -130.890
Base-Backbone interact. energy: 0.143
local terms energy: -140.911468
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -36.161
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -39.425
Dist. restrs. and SS energy: 7.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -349.918133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.918133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.781926 (E_RNA)
where:
Base-Base interactions energy: -217.449
where: short stacking energy: -94.664
Base-Backbone interact. energy: 0.883
local terms energy: -141.215542
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -36.985
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -24.856
Dist. restrs. and SS energy: 7.864 (S_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: 308
Temperature: 1.300000
Total energy: -408.138926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.138926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.523924 (E_RNA)
where:
Base-Base interactions energy: -268.332
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.561
local terms energy: -147.630124
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -35.231
Dist. restrs. and SS energy: 8.385 (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: 10
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -303.293971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.293971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.996372 (E_RNA)
where:
Base-Base interactions energy: -201.683
where: short stacking energy: -87.599
Base-Backbone interact. energy: 6.797
local terms energy: -116.110301
where:
bonds (distance) C4'-P energy: -34.409
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -16.187
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -575.335817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.335817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.476594 (E_RNA)
where:
Base-Base interactions energy: -397.998
where: short stacking energy: -171.280
Base-Backbone interact. energy: -0.457
local terms energy: -185.495931
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -42.143
flat angles P-C4'-P energy: -26.077
tors. eta vs tors. theta energy: -57.888
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -545.451608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.451608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.268515 (E_RNA)
where:
Base-Base interactions energy: -363.172
where: short stacking energy: -152.270
Base-Backbone interact. energy: -0.166
local terms energy: -189.970252
where:
bonds (distance) C4'-P energy: -37.600
bonds (distance) P-C4' energy: -39.076
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -50.483
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -521.234233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.234233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.354134 (E_RNA)
where:
Base-Base interactions energy: -364.625
where: short stacking energy: -152.245
Base-Backbone interact. energy: -0.417
local terms energy: -164.312816
where:
bonds (distance) C4'-P energy: -25.474
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -38.422
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 8.120 (S_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: 309
Temperature: 1.050000
Total energy: -510.278757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.252174 (E_RNA)
where:
Base-Base interactions energy: -350.437
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.112
local terms energy: -166.703080
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -50.087
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -487.299967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.299967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.563105 (E_RNA)
where:
Base-Base interactions energy: -338.845
where: short stacking energy: -132.810
Base-Backbone interact. energy: -0.422
local terms energy: -155.307900
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -471.571959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.789602 (E_RNA)
where:
Base-Base interactions energy: -318.719
where: short stacking energy: -134.069
Base-Backbone interact. energy: -0.710
local terms energy: -158.360499
where:
bonds (distance) C4'-P energy: -36.002
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -37.457
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -394.233363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.233363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.850736 (E_RNA)
where:
Base-Base interactions energy: -268.878
where: short stacking energy: -117.700
Base-Backbone interact. energy: -0.491
local terms energy: -131.552464
where:
bonds (distance) C4'-P energy: -31.587
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -26.817
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -410.872070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.848705 (E_RNA)
where:
Base-Base interactions energy: -273.227
where: short stacking energy: -121.127
Base-Backbone interact. energy: -1.629
local terms energy: -143.993519
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -34.574
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -33.135
Dist. restrs. and SS energy: 7.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -348.329152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.329152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.606839 (E_RNA)
where:
Base-Base interactions energy: -217.193
where: short stacking energy: -92.522
Base-Backbone interact. energy: -0.863
local terms energy: -136.551213
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -35.164
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -19.707
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -280.308347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.308347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.083708 (E_RNA)
where:
Base-Base interactions energy: -181.542
where: short stacking energy: -75.836
Base-Backbone interact. energy: 0.277
local terms energy: -104.818737
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -21.895
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -10.465
Dist. restrs. and SS energy: 5.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -573.511072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.511072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.571428 (E_RNA)
where:
Base-Base interactions energy: -396.802
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.702
local terms energy: -183.515491
where:
bonds (distance) C4'-P energy: -33.365
bonds (distance) P-C4' energy: -34.816
flat angles C4'-P-C4' energy: -38.985
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -58.177
Dist. restrs. and SS energy: 7.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -548.346571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.157016 (E_RNA)
where:
Base-Base interactions energy: -385.637
where: short stacking energy: -160.362
Base-Backbone interact. energy: -0.618
local terms energy: -168.902360
where:
bonds (distance) C4'-P energy: -30.381
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -26.427
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 6.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -518.542239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.542239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.727358 (E_RNA)
where:
Base-Base interactions energy: -347.227
where: short stacking energy: -149.022
Base-Backbone interact. energy: -0.331
local terms energy: -177.169771
where:
bonds (distance) C4'-P energy: -35.910
bonds (distance) P-C4' energy: -39.411
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -43.942
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: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -520.214732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.415861 (E_RNA)
where:
Base-Base interactions energy: -372.498
where: short stacking energy: -150.525
Base-Backbone interact. energy: -0.467
local terms energy: -153.521303
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -36.811
Dist. restrs. and SS energy: 6.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -482.820233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.820233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.875344 (E_RNA)
where:
Base-Base interactions energy: -336.411
where: short stacking energy: -145.058
Base-Backbone interact. energy: 1.004
local terms energy: -154.468203
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -38.346
Dist. restrs. and SS energy: 7.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -474.997386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.982815 (E_RNA)
where:
Base-Base interactions energy: -316.389
where: short stacking energy: -119.609
Base-Backbone interact. energy: -0.792
local terms energy: -163.929466
where:
bonds (distance) C4'-P energy: -34.826
bonds (distance) P-C4' energy: -38.709
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -40.611
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -401.861779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.861779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.197356 (E_RNA)
where:
Base-Base interactions energy: -287.171
where: short stacking energy: -121.308
Base-Backbone interact. energy: -0.221
local terms energy: -120.805005
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -26.071
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -362.106551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.994760 (E_RNA)
where:
Base-Base interactions energy: -240.883
where: short stacking energy: -111.416
Base-Backbone interact. energy: -0.392
local terms energy: -129.243205
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -26.235
Dist. restrs. and SS energy: 6.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -323.990557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.990557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.912238 (E_RNA)
where:
Base-Base interactions energy: -193.412
where: short stacking energy: -94.399
Base-Backbone interact. energy: 1.314
local terms energy: -138.814405
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -22.539
Dist. restrs. and SS energy: 6.922 (S_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: 310
Temperature: 1.350000
Total energy: -254.126395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.126395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.392116 (E_RNA)
where:
Base-Base interactions energy: -161.001
where: short stacking energy: -66.674
Base-Backbone interact. energy: 0.234
local terms energy: -102.624749
where:
bonds (distance) C4'-P energy: -22.262
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -6.279
Dist. restrs. and SS energy: 9.266 (S_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: 311
Temperature: 0.900000
Total energy: -566.876064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.145922 (E_RNA)
where:
Base-Base interactions energy: -390.897
where: short stacking energy: -157.196
Base-Backbone interact. energy: -0.312
local terms energy: -181.937200
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -35.175
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -28.074
tors. eta vs tors. theta energy: -54.983
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -541.875888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.262162 (E_RNA)
where:
Base-Base interactions energy: -365.850
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.602
local terms energy: -181.810226
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -37.369
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -550.990049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.990049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.840366 (E_RNA)
where:
Base-Base interactions energy: -389.780
where: short stacking energy: -166.062
Base-Backbone interact. energy: 0.570
local terms energy: -168.629924
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 6.850 (S_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: -504.041386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.041386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.827469 (E_RNA)
where:
Base-Base interactions energy: -335.422
where: short stacking energy: -151.242
Base-Backbone interact. energy: -0.262
local terms energy: -175.453600
where:
bonds (distance) C4'-P energy: -33.984
bonds (distance) P-C4' energy: -38.807
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 6.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -518.928593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.764814 (E_RNA)
where:
Base-Base interactions energy: -365.264
where: short stacking energy: -143.901
Base-Backbone interact. energy: 0.509
local terms energy: -161.081346
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -34.325
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -42.361
Dist. restrs. and SS energy: 6.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -430.981278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.256681 (E_RNA)
where:
Base-Base interactions energy: -292.737
where: short stacking energy: -133.671
Base-Backbone interact. energy: -0.777
local terms energy: -144.742334
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -38.809
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -14.084
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 7.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -459.149967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.149967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.062042 (E_RNA)
where:
Base-Base interactions energy: -309.087
where: short stacking energy: -134.962
Base-Backbone interact. energy: -0.921
local terms energy: -155.054387
where:
bonds (distance) C4'-P energy: -37.607
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -40.694
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -428.469391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.469391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.488138 (E_RNA)
where:
Base-Base interactions energy: -280.392
where: short stacking energy: -122.247
Base-Backbone interact. energy: -0.106
local terms energy: -153.990926
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -39.867
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -304.183357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.183357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.573397 (E_RNA)
where:
Base-Base interactions energy: -195.255
where: short stacking energy: -87.989
Base-Backbone interact. energy: -0.563
local terms energy: -115.181844
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -18.104
Dist. restrs. and SS energy: 6.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -267.275383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.063541 (E_RNA)
where:
Base-Base interactions energy: -151.381
where: short stacking energy: -72.220
Base-Backbone interact. energy: 1.793
local terms energy: -124.475306
where:
bonds (distance) C4'-P energy: -29.586
bonds (distance) P-C4' energy: -33.992
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -14.748
Dist. restrs. and SS energy: 6.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -579.912070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.912070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.782440 (E_RNA)
where:
Base-Base interactions energy: -409.139
where: short stacking energy: -174.938
Base-Backbone interact. energy: -0.026
local terms energy: -176.617300
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -32.008
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -56.861
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -573.244152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.239119 (E_RNA)
where:
Base-Base interactions energy: -400.618
where: short stacking energy: -178.963
Base-Backbone interact. energy: -0.071
local terms energy: -178.550913
where:
bonds (distance) C4'-P energy: -34.069
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -25.463
tors. eta vs tors. theta energy: -55.147
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -541.334077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.334077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.942740 (E_RNA)
where:
Base-Base interactions energy: -370.506
where: short stacking energy: -153.459
Base-Backbone interact. energy: -1.618
local terms energy: -174.819036
where:
bonds (distance) C4'-P energy: -36.067
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -52.450
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -517.209259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.209259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.753625 (E_RNA)
where:
Base-Base interactions energy: -350.134
where: short stacking energy: -152.523
Base-Backbone interact. energy: -1.319
local terms energy: -172.301379
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -29.228
tors. eta vs tors. theta energy: -50.192
Dist. restrs. and SS energy: 6.544 (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: 312
Temperature: 1.100000
Total energy: -489.662091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.985906 (E_RNA)
where:
Base-Base interactions energy: -344.536
where: short stacking energy: -144.783
Base-Backbone interact. energy: -0.701
local terms energy: -151.748705
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -35.393
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -43.593
Dist. restrs. and SS energy: 7.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -432.197817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.197817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.320284 (E_RNA)
where:
Base-Base interactions energy: -298.921
where: short stacking energy: -124.519
Base-Backbone interact. energy: 0.362
local terms energy: -140.761324
where:
bonds (distance) C4'-P energy: -30.650
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -33.149
Dist. restrs. and SS energy: 7.122 (S_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: 312
Temperature: 1.200000
Total energy: -399.237329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.237329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.053864 (E_RNA)
where:
Base-Base interactions energy: -263.392
where: short stacking energy: -111.601
Base-Backbone interact. energy: -0.351
local terms energy: -142.972114
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -27.903
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -414.576567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.353556 (E_RNA)
where:
Base-Base interactions energy: -277.251
where: short stacking energy: -125.604
Base-Backbone interact. energy: -0.525
local terms energy: -142.577723
where:
bonds (distance) C4'-P energy: -19.889
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -33.917
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -320.618649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.201816 (E_RNA)
where:
Base-Base interactions energy: -197.805
where: short stacking energy: -90.778
Base-Backbone interact. energy: 1.391
local terms energy: -130.786989
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -17.112
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -282.054313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.076964 (E_RNA)
where:
Base-Base interactions energy: -175.172
where: short stacking energy: -74.520
Base-Backbone interact. energy: -0.685
local terms energy: -116.220217
where:
bonds (distance) C4'-P energy: -34.308
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -24.285
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -14.324
Dist. restrs. and SS energy: 10.023 (S_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: -587.912875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.698663 (E_RNA)
where:
Base-Base interactions energy: -408.241
where: short stacking energy: -174.423
Base-Backbone interact. energy: -0.922
local terms energy: -184.535508
where:
bonds (distance) C4'-P energy: -37.580
bonds (distance) P-C4' energy: -36.121
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -56.994
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -568.483588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.571609 (E_RNA)
where:
Base-Base interactions energy: -395.338
where: short stacking energy: -179.184
Base-Backbone interact. energy: 1.787
local terms energy: -181.792635
where:
bonds (distance) C4'-P energy: -36.034
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -37.893
flat angles P-C4'-P energy: -28.465
tors. eta vs tors. theta energy: -58.716
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -542.676438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.676438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.244993 (E_RNA)
where:
Base-Base interactions energy: -364.687
where: short stacking energy: -161.904
Base-Backbone interact. energy: -0.400
local terms energy: -184.157957
where:
bonds (distance) C4'-P energy: -33.986
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -39.513
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -51.570
Dist. restrs. and SS energy: 6.569 (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: 8
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -514.701959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.701959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.746171 (E_RNA)
where:
Base-Base interactions energy: -357.182
where: short stacking energy: -161.920
Base-Backbone interact. energy: 1.618
local terms energy: -166.182509
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -36.075
flat angles C4'-P-C4' energy: -36.222
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -483.172122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.172122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.544857 (E_RNA)
where:
Base-Base interactions energy: -331.961
where: short stacking energy: -148.493
Base-Backbone interact. energy: -0.121
local terms energy: -158.462747
where:
bonds (distance) C4'-P energy: -31.099
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -36.286
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -49.078
Dist. restrs. and SS energy: 7.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -417.643970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.643970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.734501 (E_RNA)
where:
Base-Base interactions energy: -273.694
where: short stacking energy: -125.634
Base-Backbone interact. energy: -0.723
local terms energy: -149.318009
where:
bonds (distance) C4'-P energy: -35.540
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -39.750
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -419.832463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.832463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.267377 (E_RNA)
where:
Base-Base interactions energy: -273.503
where: short stacking energy: -118.932
Base-Backbone interact. energy: 1.251
local terms energy: -153.015477
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -40.890
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -394.942176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.942176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.529108 (E_RNA)
where:
Base-Base interactions energy: -244.959
where: short stacking energy: -98.930
Base-Backbone interact. energy: -0.142
local terms energy: -156.427877
where:
bonds (distance) C4'-P energy: -33.477
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -32.991
Dist. restrs. and SS energy: 6.587 (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: 4
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -299.039447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.039447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.547015 (E_RNA)
where:
Base-Base interactions energy: -198.932
where: short stacking energy: -91.609
Base-Backbone interact. energy: -0.587
local terms energy: -106.620736
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -13.777
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -292.743837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.743837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.575124 (E_RNA)
where:
Base-Base interactions energy: -196.487
where: short stacking energy: -85.180
Base-Backbone interact. energy: -0.198
local terms energy: -102.890094
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -18.227
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -15.220
Dist. restrs. and SS energy: 6.831 (S_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: 314
Temperature: 0.900000
Total energy: -566.586154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.586154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.995451 (E_RNA)
where:
Base-Base interactions energy: -392.927
where: short stacking energy: -168.630
Base-Backbone interact. energy: -0.037
local terms energy: -180.031492
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -39.008
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -57.979
Dist. restrs. and SS energy: 6.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -568.104142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.104142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.318640 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -172.875
Base-Backbone interact. energy: -0.013
local terms energy: -183.283949
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -38.302
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -58.451
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -534.044092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.044092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.597047 (E_RNA)
where:
Base-Base interactions energy: -368.594
where: short stacking energy: -161.966
Base-Backbone interact. energy: 0.024
local terms energy: -172.026435
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -34.825
flat angles C4'-P-C4' energy: -37.416
flat angles P-C4'-P energy: -27.904
tors. eta vs tors. theta energy: -44.105
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -515.817545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.817545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.711259 (E_RNA)
where:
Base-Base interactions energy: -355.833
where: short stacking energy: -160.118
Base-Backbone interact. energy: -0.240
local terms energy: -166.638550
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -28.877
tors. eta vs tors. theta energy: -52.388
Dist. restrs. and SS energy: 6.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -479.608973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.523222 (E_RNA)
where:
Base-Base interactions energy: -330.737
where: short stacking energy: -151.805
Base-Backbone interact. energy: -0.175
local terms energy: -154.611522
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -45.942
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: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -393.063978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.063978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.382420 (E_RNA)
where:
Base-Base interactions energy: -247.733
where: short stacking energy: -120.233
Base-Backbone interact. energy: -0.772
local terms energy: -150.877623
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -36.682
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -440.230865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.393395 (E_RNA)
where:
Base-Base interactions energy: -284.284
where: short stacking energy: -129.858
Base-Backbone interact. energy: 0.996
local terms energy: -164.595838
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -35.631
flat angles C4'-P-C4' energy: -36.889
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -42.234
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -371.688345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.066913 (E_RNA)
where:
Base-Base interactions energy: -241.435
where: short stacking energy: -107.117
Base-Backbone interact. energy: -0.443
local terms energy: -135.188981
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -39.739
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -23.526
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -323.213646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.213646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.650939 (E_RNA)
where:
Base-Base interactions energy: -202.368
where: short stacking energy: -93.823
Base-Backbone interact. energy: -0.045
local terms energy: -127.673272
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -21.480
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -312.077184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.077184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.705924 (E_RNA)
where:
Base-Base interactions energy: -191.331
where: short stacking energy: -87.067
Base-Backbone interact. energy: -0.116
local terms energy: -128.259715
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -21.269
Dist. restrs. and SS energy: 7.629 (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: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -567.356070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.356070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.310867 (E_RNA)
where:
Base-Base interactions energy: -393.544
where: short stacking energy: -175.041
Base-Backbone interact. energy: -1.125
local terms energy: -178.641411
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -39.667
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -54.684
Dist. restrs. and SS energy: 5.955 (S_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: 315
Temperature: 0.950000
Total energy: -559.794581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.794581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.140991 (E_RNA)
where:
Base-Base interactions energy: -399.448
where: short stacking energy: -170.337
Base-Backbone interact. energy: -0.021
local terms energy: -170.362309
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -57.309
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.690 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -513.577780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.577780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.242159 (E_RNA)
where:
Base-Base interactions energy: -348.220
where: short stacking energy: -156.370
Base-Backbone interact. energy: -0.519
local terms energy: -171.502549
where:
bonds (distance) C4'-P energy: -34.995
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -45.472
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -515.773725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.453658 (E_RNA)
where:
Base-Base interactions energy: -359.878
where: short stacking energy: -165.257
Base-Backbone interact. energy: -0.015
local terms energy: -163.560311
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -34.920
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 7.680 (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: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -482.194160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.664382 (E_RNA)
where:
Base-Base interactions energy: -337.772
where: short stacking energy: -146.855
Base-Backbone interact. energy: -0.682
local terms energy: -151.032278
where:
bonds (distance) C4'-P energy: -31.171
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -42.213
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -446.529080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.529080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.327096 (E_RNA)
where:
Base-Base interactions energy: -306.992
where: short stacking energy: -136.794
Base-Backbone interact. energy: 0.264
local terms energy: -146.598606
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -26.730
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -43.003
Dist. restrs. and SS energy: 6.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -401.698098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.864277 (E_RNA)
where:
Base-Base interactions energy: -258.809
where: short stacking energy: -116.053
Base-Backbone interact. energy: -0.522
local terms energy: -148.533552
where:
bonds (distance) C4'-P energy: -34.627
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -29.708
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -374.122053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.961116 (E_RNA)
where:
Base-Base interactions energy: -249.368
where: short stacking energy: -106.471
Base-Backbone interact. energy: -1.079
local terms energy: -129.514204
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -30.380
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -321.494672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.494672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.975925 (E_RNA)
where:
Base-Base interactions energy: -210.474
where: short stacking energy: -102.611
Base-Backbone interact. energy: -0.459
local terms energy: -117.043128
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -23.163
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -25.134
Dist. restrs. and SS energy: 6.481 (S_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: -307.531178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.618062 (E_RNA)
where:
Base-Base interactions energy: -197.529
where: short stacking energy: -88.885
Base-Backbone interact. energy: 1.083
local terms energy: -117.309268
where:
bonds (distance) C4'-P energy: -17.165
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -18.200
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -562.078139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.078139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.075353 (E_RNA)
where:
Base-Base interactions energy: -393.924
where: short stacking energy: -179.838
Base-Backbone interact. energy: -0.049
local terms energy: -174.333948
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -36.454
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -57.080
Dist. restrs. and SS energy: 5.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -558.213422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.213422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.535047 (E_RNA)
where:
Base-Base interactions energy: -376.812
where: short stacking energy: -175.263
Base-Backbone interact. energy: -0.756
local terms energy: -186.966960
where:
bonds (distance) C4'-P energy: -35.062
bonds (distance) P-C4' energy: -34.321
flat angles C4'-P-C4' energy: -40.435
flat angles P-C4'-P energy: -25.806
tors. eta vs tors. theta energy: -51.342
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -519.347845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.084762 (E_RNA)
where:
Base-Base interactions energy: -360.980
where: short stacking energy: -155.696
Base-Backbone interact. energy: 0.098
local terms energy: -165.202746
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -46.066
Dist. restrs. and SS energy: 6.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -511.096488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.096488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.993285 (E_RNA)
where:
Base-Base interactions energy: -348.492
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.652
local terms energy: -172.498611
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -37.811
flat angles P-C4'-P energy: -28.444
tors. eta vs tors. theta energy: -51.853
Dist. restrs. and SS energy: 7.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -485.440855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.246398 (E_RNA)
where:
Base-Base interactions energy: -327.056
where: short stacking energy: -136.300
Base-Backbone interact. energy: -0.297
local terms energy: -163.892957
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -31.685
tors. eta vs tors. theta energy: -36.725
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -455.280046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.760793 (E_RNA)
where:
Base-Base interactions energy: -322.279
where: short stacking energy: -142.933
Base-Backbone interact. energy: 0.740
local terms energy: -141.221780
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -35.551
Dist. restrs. and SS energy: 7.481 (S_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: -409.293778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.293778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.177198 (E_RNA)
where:
Base-Base interactions energy: -277.119
where: short stacking energy: -122.339
Base-Backbone interact. energy: 0.022
local terms energy: -138.081041
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -36.021
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -35.402
Dist. restrs. and SS energy: 5.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -386.566778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.566778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.744840 (E_RNA)
where:
Base-Base interactions energy: -259.367
where: short stacking energy: -103.020
Base-Backbone interact. energy: -0.720
local terms energy: -134.315452
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -19.750
tors. eta vs tors. theta energy: -33.922
Dist. restrs. and SS energy: 7.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -335.443862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.443862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.241040 (E_RNA)
where:
Base-Base interactions energy: -217.764
where: short stacking energy: -101.268
Base-Backbone interact. energy: 0.237
local terms energy: -124.713361
where:
bonds (distance) C4'-P energy: -33.386
bonds (distance) P-C4' energy: -23.641
flat angles C4'-P-C4' energy: -26.496
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -27.777
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -300.394705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.120119 (E_RNA)
where:
Base-Base interactions energy: -190.950
where: short stacking energy: -84.854
Base-Backbone interact. energy: -1.479
local terms energy: -115.691436
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -17.886
Dist. restrs. and SS energy: 7.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -562.281078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.281078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.564824 (E_RNA)
where:
Base-Base interactions energy: -391.233
where: short stacking energy: -168.985
Base-Backbone interact. energy: 0.626
local terms energy: -178.124850
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -34.721
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -53.801
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -526.769386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.039829 (E_RNA)
where:
Base-Base interactions energy: -363.402
where: short stacking energy: -160.778
Base-Backbone interact. energy: -0.121
local terms energy: -171.523727
where:
bonds (distance) C4'-P energy: -35.858
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 7.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -556.600973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.600973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.212817 (E_RNA)
where:
Base-Base interactions energy: -391.875
where: short stacking energy: -175.972
Base-Backbone interact. energy: -0.111
local terms energy: -170.227305
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -39.129
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -52.006
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -528.415225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.415225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.668966 (E_RNA)
where:
Base-Base interactions energy: -364.095
where: short stacking energy: -170.337
Base-Backbone interact. energy: -0.403
local terms energy: -171.171463
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -33.873
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 7.254 (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: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -502.893450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.893450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.248233 (E_RNA)
where:
Base-Base interactions energy: -337.293
where: short stacking energy: -146.193
Base-Backbone interact. energy: -0.546
local terms energy: -171.409236
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -37.553
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -44.065
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -464.651086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.651086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.235275 (E_RNA)
where:
Base-Base interactions energy: -310.262
where: short stacking energy: -134.258
Base-Backbone interact. energy: -0.367
local terms energy: -161.605626
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -41.520
Dist. restrs. and SS energy: 7.584 (S_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: 317
Temperature: 1.200000
Total energy: -370.020917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.020917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.276666 (E_RNA)
where:
Base-Base interactions energy: -241.943
where: short stacking energy: -98.672
Base-Backbone interact. energy: 0.024
local terms energy: -134.357987
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -32.386
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -32.747
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -399.108127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.108127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.665207 (E_RNA)
where:
Base-Base interactions energy: -260.895
where: short stacking energy: -128.401
Base-Backbone interact. energy: -0.043
local terms energy: -144.727721
where:
bonds (distance) C4'-P energy: -31.189
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -37.419
Dist. restrs. and SS energy: 6.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -332.189580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.189580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.715872 (E_RNA)
where:
Base-Base interactions energy: -218.796
where: short stacking energy: -101.117
Base-Backbone interact. energy: -0.324
local terms energy: -118.594995
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -19.037
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -320.201774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.201774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.066513 (E_RNA)
where:
Base-Base interactions energy: -191.069
where: short stacking energy: -85.067
Base-Backbone interact. energy: -0.398
local terms energy: -136.598863
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -22.137
Dist. restrs. and SS energy: 7.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -573.988813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.988813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.134429 (E_RNA)
where:
Base-Base interactions energy: -399.251
where: short stacking energy: -171.611
Base-Backbone interact. energy: 1.538
local terms energy: -183.755536
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -36.273
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -58.508
Dist. restrs. and SS energy: 6.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -544.662207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.662207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.272896 (E_RNA)
where:
Base-Base interactions energy: -366.938
where: short stacking energy: -160.668
Base-Backbone interact. energy: -0.413
local terms energy: -187.041664
where:
bonds (distance) C4'-P energy: -39.734
bonds (distance) P-C4' energy: -32.677
flat angles C4'-P-C4' energy: -38.959
flat angles P-C4'-P energy: -26.577
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 8.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -546.163725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.163725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.007266 (E_RNA)
where:
Base-Base interactions energy: -379.261
where: short stacking energy: -168.354
Base-Backbone interact. energy: -0.390
local terms energy: -173.356378
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -41.317
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -511.717577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.448313 (E_RNA)
where:
Base-Base interactions energy: -345.401
where: short stacking energy: -153.012
Base-Backbone interact. energy: -0.661
local terms energy: -175.499298
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -50.904
Dist. restrs. and SS energy: 6.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -502.193078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.193078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.499789 (E_RNA)
where:
Base-Base interactions energy: -353.044
where: short stacking energy: -145.738
Base-Backbone interact. energy: -0.265
local terms energy: -155.190776
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -26.963
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -456.032224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.032224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.790555 (E_RNA)
where:
Base-Base interactions energy: -301.838
where: short stacking energy: -133.147
Base-Backbone interact. energy: -0.401
local terms energy: -161.551480
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -38.755
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -41.940
Dist. restrs. and SS energy: 7.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -416.366059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.366059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.650072 (E_RNA)
where:
Base-Base interactions energy: -286.038
where: short stacking energy: -126.836
Base-Backbone interact. energy: 0.976
local terms energy: -138.587803
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -34.489
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -386.317327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.317327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.761774 (E_RNA)
where:
Base-Base interactions energy: -253.705
where: short stacking energy: -109.050
Base-Backbone interact. energy: 0.103
local terms energy: -139.309039
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -30.020
Dist. restrs. and SS energy: 5.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -325.146396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.146396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.214916 (E_RNA)
where:
Base-Base interactions energy: -211.189
where: short stacking energy: -102.068
Base-Backbone interact. energy: 3.238
local terms energy: -123.263690
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -20.991
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -266.602075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.602075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.203855 (E_RNA)
where:
Base-Base interactions energy: -149.227
where: short stacking energy: -69.168
Base-Backbone interact. energy: 0.464
local terms energy: -124.441264
where:
bonds (distance) C4'-P energy: -37.497
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -16.827
tors. eta vs tors. theta energy: -12.395
Dist. restrs. and SS energy: 6.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -568.911880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.911880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.044999 (E_RNA)
where:
Base-Base interactions energy: -394.548
where: short stacking energy: -178.193
Base-Backbone interact. energy: -0.670
local terms energy: -181.111571
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -37.606
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -58.928
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -556.993139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.993139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.465275 (E_RNA)
where:
Base-Base interactions energy: -380.785
where: short stacking energy: -174.968
Base-Backbone interact. energy: -0.217
local terms energy: -181.462957
where:
bonds (distance) C4'-P energy: -39.668
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -57.343
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -522.903940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.051579 (E_RNA)
where:
Base-Base interactions energy: -367.961
where: short stacking energy: -164.874
Base-Backbone interact. energy: -1.972
local terms energy: -160.118504
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -38.427
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 7.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -519.358756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.307531 (E_RNA)
where:
Base-Base interactions energy: -340.394
where: short stacking energy: -151.647
Base-Backbone interact. energy: -0.705
local terms energy: -185.209085
where:
bonds (distance) C4'-P energy: -36.735
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 6.949 (S_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: 319
Temperature: 1.100000
Total energy: -498.985190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.758202 (E_RNA)
where:
Base-Base interactions energy: -338.881
where: short stacking energy: -144.654
Base-Backbone interact. energy: 0.082
local terms energy: -166.959776
where:
bonds (distance) C4'-P energy: -35.104
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 6.773 (S_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: -427.087195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.087195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.449525 (E_RNA)
where:
Base-Base interactions energy: -296.778
where: short stacking energy: -124.717
Base-Backbone interact. energy: -0.378
local terms energy: -137.687093
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -4.860
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 7.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -447.660662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.660662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.161274 (E_RNA)
where:
Base-Base interactions energy: -285.007
where: short stacking energy: -134.921
Base-Backbone interact. energy: -1.005
local terms energy: -168.148442
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -40.048
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -40.794
Dist. restrs. and SS energy: 6.501 (S_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: -374.923109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.923109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.613512 (E_RNA)
where:
Base-Base interactions energy: -244.349
where: short stacking energy: -116.688
Base-Backbone interact. energy: -0.194
local terms energy: -138.070389
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -27.595
Dist. restrs. and SS energy: 7.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -319.767401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.767401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.523881 (E_RNA)
where:
Base-Base interactions energy: -198.599
where: short stacking energy: -81.185
Base-Backbone interact. energy: 0.787
local terms energy: -126.712311
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -17.181
Dist. restrs. and SS energy: 4.756 (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: 319
Temperature: 1.350000
Total energy: -263.830670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.830670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.083256 (E_RNA)
where:
Base-Base interactions energy: -157.489
where: short stacking energy: -77.845
Base-Backbone interact. energy: -0.311
local terms energy: -114.600318
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -20.001
Dist. restrs. and SS energy: 7.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -578.556003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.812611 (E_RNA)
where:
Base-Base interactions energy: -400.338
where: short stacking energy: -175.310
Base-Backbone interact. energy: -0.280
local terms energy: -185.195111
where:
bonds (distance) C4'-P energy: -37.566
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -29.326
tors. eta vs tors. theta energy: -56.141
Dist. restrs. and SS energy: 7.257 (S_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: 320
Temperature: 0.950000
Total energy: -555.066957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.066957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.442539 (E_RNA)
where:
Base-Base interactions energy: -385.217
where: short stacking energy: -176.092
Base-Backbone interact. energy: 0.060
local terms energy: -177.285459
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -38.019
flat angles P-C4'-P energy: -28.913
tors. eta vs tors. theta energy: -54.100
Dist. restrs. and SS energy: 7.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -519.663821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.663821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.622120 (E_RNA)
where:
Base-Base interactions energy: -359.188
where: short stacking energy: -148.636
Base-Backbone interact. energy: -0.887
local terms energy: -166.547351
where:
bonds (distance) C4'-P energy: -28.924
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -511.267970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.267970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.712935 (E_RNA)
where:
Base-Base interactions energy: -349.965
where: short stacking energy: -153.731
Base-Backbone interact. energy: -0.342
local terms energy: -168.406165
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -38.193
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 7.445 (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: 6
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -500.732207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.820486 (E_RNA)
where:
Base-Base interactions energy: -340.616
where: short stacking energy: -153.080
Base-Backbone interact. energy: -1.123
local terms energy: -165.081352
where:
bonds (distance) C4'-P energy: -35.036
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -417.303874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.303874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.466567 (E_RNA)
where:
Base-Base interactions energy: -290.819
where: short stacking energy: -125.085
Base-Backbone interact. energy: -0.675
local terms energy: -133.536425
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -33.407
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -437.324607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.137235 (E_RNA)
where:
Base-Base interactions energy: -306.360
where: short stacking energy: -136.180
Base-Backbone interact. energy: 1.004
local terms energy: -139.781029
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -33.991
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -38.241
Dist. restrs. and SS energy: 7.813 (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: 3
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -380.257557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.257557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.444377 (E_RNA)
where:
Base-Base interactions energy: -250.763
where: short stacking energy: -108.015
Base-Backbone interact. energy: 0.297
local terms energy: -135.978252
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -33.938
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -25.997
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -324.239490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.239490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.510141 (E_RNA)
where:
Base-Base interactions energy: -198.572
where: short stacking energy: -91.956
Base-Backbone interact. energy: 3.802
local terms energy: -136.739667
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -37.728
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -10.599
tors. eta vs tors. theta energy: -29.189
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -266.289906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.803693 (E_RNA)
where:
Base-Base interactions energy: -165.843
where: short stacking energy: -75.405
Base-Backbone interact. energy: -0.851
local terms energy: -107.579318
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -8.395
tors. eta vs tors. theta energy: -11.747
Dist. restrs. and SS energy: 7.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -582.039603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.039603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.080533 (E_RNA)
where:
Base-Base interactions energy: -396.179
where: short stacking energy: -175.925
Base-Backbone interact. energy: -0.796
local terms energy: -191.632166
where:
bonds (distance) C4'-P energy: -35.502
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -39.076
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -57.936
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -560.008313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.008313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.226645 (E_RNA)
where:
Base-Base interactions energy: -393.286
where: short stacking energy: -174.579
Base-Backbone interact. energy: 1.631
local terms energy: -175.572067
where:
bonds (distance) C4'-P energy: -36.211
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -55.942
Dist. restrs. and SS energy: 7.218 (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: 8
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -497.329180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.329180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.023934 (E_RNA)
where:
Base-Base interactions energy: -330.447
where: short stacking energy: -143.759
Base-Backbone interact. energy: -0.530
local terms energy: -173.047507
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -36.473
flat angles C4'-P-C4' energy: -39.661
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -540.702504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.702504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.127920 (E_RNA)
where:
Base-Base interactions energy: -375.721
where: short stacking energy: -164.443
Base-Backbone interact. energy: -0.850
local terms energy: -171.555991
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 7.425 (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: 6
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -481.789648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.789648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.300307 (E_RNA)
where:
Base-Base interactions energy: -329.741
where: short stacking energy: -151.809
Base-Backbone interact. energy: -0.255
local terms energy: -158.304223
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -41.887
Dist. restrs. and SS energy: 6.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -401.564028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.564028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.944580 (E_RNA)
where:
Base-Base interactions energy: -259.026
where: short stacking energy: -124.515
Base-Backbone interact. energy: 1.455
local terms energy: -152.430459
where:
bonds (distance) C4'-P energy: -26.866
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -28.741
tors. eta vs tors. theta energy: -36.094
Dist. restrs. and SS energy: 8.381 (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: 7
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -440.601015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.601015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.749347 (E_RNA)
where:
Base-Base interactions energy: -288.617
where: short stacking energy: -120.258
Base-Backbone interact. energy: -0.364
local terms energy: -157.767911
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -33.419
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 6.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -357.215371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.050142 (E_RNA)
where:
Base-Base interactions energy: -248.960
where: short stacking energy: -97.442
Base-Backbone interact. energy: -0.899
local terms energy: -114.670366
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -21.259
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -342.775178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.775178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.152538 (E_RNA)
where:
Base-Base interactions energy: -217.530
where: short stacking energy: -93.982
Base-Backbone interact. energy: -1.832
local terms energy: -129.790464
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -23.858
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -21.396
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -296.546236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.546236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.824268 (E_RNA)
where:
Base-Base interactions energy: -183.316
where: short stacking energy: -68.855
Base-Backbone interact. energy: -0.258
local terms energy: -119.249824
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -11.786
tors. eta vs tors. theta energy: -22.993
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -579.038968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.038968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.812419 (E_RNA)
where:
Base-Base interactions energy: -394.872
where: short stacking energy: -182.828
Base-Backbone interact. energy: -0.005
local terms energy: -190.936083
where:
bonds (distance) C4'-P energy: -36.317
bonds (distance) P-C4' energy: -35.374
flat angles C4'-P-C4' energy: -35.996
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -56.187
Dist. restrs. and SS energy: 6.773 (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: 322
Temperature: 0.950000
Total energy: -556.049815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.049815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.161539 (E_RNA)
where:
Base-Base interactions energy: -388.427
where: short stacking energy: -170.628
Base-Backbone interact. energy: -0.205
local terms energy: -173.529409
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -39.463
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -53.242
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -548.392367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.392367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.801318 (E_RNA)
where:
Base-Base interactions energy: -378.450
where: short stacking energy: -156.137
Base-Backbone interact. energy: -0.787
local terms energy: -176.564127
where:
bonds (distance) C4'-P energy: -35.033
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -29.505
tors. eta vs tors. theta energy: -51.890
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -485.721095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.922362 (E_RNA)
where:
Base-Base interactions energy: -331.077
where: short stacking energy: -144.735
Base-Backbone interact. energy: -0.914
local terms energy: -160.930602
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -38.764
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -491.045487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.045487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.240921 (E_RNA)
where:
Base-Base interactions energy: -344.958
where: short stacking energy: -143.480
Base-Backbone interact. energy: -0.483
local terms energy: -152.799783
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -38.528
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -395.253620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.102686 (E_RNA)
where:
Base-Base interactions energy: -259.155
where: short stacking energy: -115.106
Base-Backbone interact. energy: -0.614
local terms energy: -143.759333
where:
bonds (distance) C4'-P energy: -31.634
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -37.625
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -29.792
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -429.100922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.100922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.381881 (E_RNA)
where:
Base-Base interactions energy: -292.228
where: short stacking energy: -145.087
Base-Backbone interact. energy: -1.610
local terms energy: -141.568376
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -37.137
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -375.798873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.217377 (E_RNA)
where:
Base-Base interactions energy: -261.049
where: short stacking energy: -106.987
Base-Backbone interact. energy: -0.289
local terms energy: -121.878979
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -29.549
Dist. restrs. and SS energy: 7.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -295.982858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.087431 (E_RNA)
where:
Base-Base interactions energy: -176.366
where: short stacking energy: -91.702
Base-Backbone interact. energy: -0.278
local terms energy: -124.443661
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -26.622
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -17.587
Dist. restrs. and SS energy: 5.105 (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: 10
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -296.866080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.866080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.287141 (E_RNA)
where:
Base-Base interactions energy: -173.598
where: short stacking energy: -73.849
Base-Backbone interact. energy: -0.471
local terms energy: -129.218231
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -27.757
tors. eta vs tors. theta energy: -9.076
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -585.512419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.512419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.425625 (E_RNA)
where:
Base-Base interactions energy: -408.221
where: short stacking energy: -179.756
Base-Backbone interact. energy: -0.486
local terms energy: -183.717717
where:
bonds (distance) C4'-P energy: -35.835
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -29.808
tors. eta vs tors. theta energy: -54.869
Dist. restrs. and SS energy: 6.913 (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: 9
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -571.826435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.752155 (E_RNA)
where:
Base-Base interactions energy: -400.642
where: short stacking energy: -176.564
Base-Backbone interact. energy: -0.115
local terms energy: -177.995232
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -60.759
Dist. restrs. and SS energy: 6.926 (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: 5
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -519.253523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.253523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.897049 (E_RNA)
where:
Base-Base interactions energy: -366.102
where: short stacking energy: -160.245
Base-Backbone interact. energy: -0.094
local terms energy: -159.701017
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -56.109
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -512.638127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.638127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.172570 (E_RNA)
where:
Base-Base interactions energy: -358.192
where: short stacking energy: -150.041
Base-Backbone interact. energy: -0.696
local terms energy: -160.284578
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -33.427
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -46.864
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -479.639354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.070839 (E_RNA)
where:
Base-Base interactions energy: -319.640
where: short stacking energy: -156.915
Base-Backbone interact. energy: -0.496
local terms energy: -165.934777
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 6.431 (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: 7
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -456.189202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.630391 (E_RNA)
where:
Base-Base interactions energy: -314.050
where: short stacking energy: -135.036
Base-Backbone interact. energy: -0.451
local terms energy: -148.128789
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -36.598
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -385.853487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.853487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.889258 (E_RNA)
where:
Base-Base interactions energy: -253.057
where: short stacking energy: -109.634
Base-Backbone interact. energy: -0.660
local terms energy: -140.438796
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -38.569
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -24.011
Dist. restrs. and SS energy: 8.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -390.670530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.774205 (E_RNA)
where:
Base-Base interactions energy: -243.235
where: short stacking energy: -116.078
Base-Backbone interact. energy: -0.158
local terms energy: -154.380648
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -37.462
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -34.635
Dist. restrs. and SS energy: 7.104 (S_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: 323
Temperature: 1.300000
Total energy: -319.351782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.351782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.749580 (E_RNA)
where:
Base-Base interactions energy: -192.378
where: short stacking energy: -100.283
Base-Backbone interact. energy: -0.888
local terms energy: -131.483747
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -32.638
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -25.178
Dist. restrs. and SS energy: 5.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -340.086607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.310620 (E_RNA)
where:
Base-Base interactions energy: -219.525
where: short stacking energy: -103.410
Base-Backbone interact. energy: 0.930
local terms energy: -127.716307
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -30.181
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -575.313575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.313575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.662870 (E_RNA)
where:
Base-Base interactions energy: -392.244
where: short stacking energy: -174.134
Base-Backbone interact. energy: -0.023
local terms energy: -189.396063
where:
bonds (distance) C4'-P energy: -34.172
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -39.605
flat angles P-C4'-P energy: -28.880
tors. eta vs tors. theta energy: -55.807
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -558.752893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.752893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.908888 (E_RNA)
where:
Base-Base interactions energy: -383.821
where: short stacking energy: -169.124
Base-Backbone interact. energy: -0.010
local terms energy: -182.077300
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -34.362
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -59.741
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -514.000310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.340096 (E_RNA)
where:
Base-Base interactions energy: -338.422
where: short stacking energy: -159.406
Base-Backbone interact. energy: -0.056
local terms energy: -181.862777
where:
bonds (distance) C4'-P energy: -34.692
bonds (distance) P-C4' energy: -35.998
flat angles C4'-P-C4' energy: -39.059
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -508.101772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.101772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.338137 (E_RNA)
where:
Base-Base interactions energy: -347.036
where: short stacking energy: -150.124
Base-Backbone interact. energy: -0.038
local terms energy: -168.264350
where:
bonds (distance) C4'-P energy: -38.572
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 7.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -451.847058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.847058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.225811 (E_RNA)
where:
Base-Base interactions energy: -297.746
where: short stacking energy: -132.085
Base-Backbone interact. energy: -0.531
local terms energy: -160.973953
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -42.612
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -476.211125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.211125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.782295 (E_RNA)
where:
Base-Base interactions energy: -313.107
where: short stacking energy: -132.470
Base-Backbone interact. energy: 0.202
local terms energy: -169.877810
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -37.534
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 6.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -393.770491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.770491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.068838 (E_RNA)
where:
Base-Base interactions energy: -248.846
where: short stacking energy: -113.140
Base-Backbone interact. energy: -0.790
local terms energy: -150.432311
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -29.283
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -370.345367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.345367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.240347 (E_RNA)
where:
Base-Base interactions energy: -247.580
where: short stacking energy: -106.083
Base-Backbone interact. energy: -1.551
local terms energy: -130.109119
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -20.385
Dist. restrs. and SS energy: 8.895 (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: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -383.658815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.658815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.972659 (E_RNA)
where:
Base-Base interactions energy: -250.411
where: short stacking energy: -112.531
Base-Backbone interact. energy: -0.140
local terms energy: -140.421039
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -27.697
Dist. restrs. and SS energy: 7.314 (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: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -282.394411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.394411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.884715 (E_RNA)
where:
Base-Base interactions energy: -174.633
where: short stacking energy: -85.976
Base-Backbone interact. energy: -0.323
local terms energy: -113.928480
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -32.772
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -13.648
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -582.277760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.277760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.696514 (E_RNA)
where:
Base-Base interactions energy: -401.207
where: short stacking energy: -173.542
Base-Backbone interact. energy: -0.065
local terms energy: -187.424338
where:
bonds (distance) C4'-P energy: -35.437
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -35.790
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -57.329
Dist. restrs. and SS energy: 6.419 (S_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: 325
Temperature: 0.950000
Total energy: -555.612187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.612187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.123021 (E_RNA)
where:
Base-Base interactions energy: -381.519
where: short stacking energy: -166.896
Base-Backbone interact. energy: -0.406
local terms energy: -180.197677
where:
bonds (distance) C4'-P energy: -36.934
bonds (distance) P-C4' energy: -37.993
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -51.609
Dist. restrs. and SS energy: 6.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -526.013327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.527846 (E_RNA)
where:
Base-Base interactions energy: -368.597
where: short stacking energy: -168.624
Base-Backbone interact. energy: -0.040
local terms energy: -164.890851
where:
bonds (distance) C4'-P energy: -32.648
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 7.515 (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: 6
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -501.703264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.369438 (E_RNA)
where:
Base-Base interactions energy: -334.671
where: short stacking energy: -153.025
Base-Backbone interact. energy: -0.082
local terms energy: -172.616807
where:
bonds (distance) C4'-P energy: -32.178
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -53.836
Dist. restrs. and SS energy: 5.666 (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: 7
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -451.346855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.561122 (E_RNA)
where:
Base-Base interactions energy: -308.587
where: short stacking energy: -123.721
Base-Backbone interact. energy: -1.266
local terms energy: -148.708015
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -36.888
flat angles C4'-P-C4' energy: -37.114
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -34.599
Dist. restrs. and SS energy: 7.214 (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: 8
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -441.975935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.975935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.614259 (E_RNA)
where:
Base-Base interactions energy: -316.473
where: short stacking energy: -131.992
Base-Backbone interact. energy: 2.192
local terms energy: -135.333627
where:
bonds (distance) C4'-P energy: -31.644
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -34.189
Dist. restrs. and SS energy: 7.638 (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: 3
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -413.919505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.919505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.709059 (E_RNA)
where:
Base-Base interactions energy: -283.496
where: short stacking energy: -117.784
Base-Backbone interact. energy: -0.260
local terms energy: -136.953587
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -32.528
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -377.766366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.961056 (E_RNA)
where:
Base-Base interactions energy: -251.643
where: short stacking energy: -119.952
Base-Backbone interact. energy: 0.303
local terms energy: -133.621371
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -37.468
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -363.860025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.860025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.714553 (E_RNA)
where:
Base-Base interactions energy: -246.728
where: short stacking energy: -115.245
Base-Backbone interact. energy: -0.680
local terms energy: -123.305920
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -29.323
Dist. restrs. and SS energy: 6.855 (S_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: -258.725374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.452060 (E_RNA)
where:
Base-Base interactions energy: -162.635
where: short stacking energy: -66.533
Base-Backbone interact. energy: 2.605
local terms energy: -105.422310
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -32.455
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -6.391
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -575.401609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.401609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.751858 (E_RNA)
where:
Base-Base interactions energy: -398.548
where: short stacking energy: -175.480
Base-Backbone interact. energy: 0.188
local terms energy: -183.390998
where:
bonds (distance) C4'-P energy: -31.513
bonds (distance) P-C4' energy: -39.008
flat angles C4'-P-C4' energy: -33.363
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -55.092
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -541.483082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.483082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.826645 (E_RNA)
where:
Base-Base interactions energy: -374.259
where: short stacking energy: -157.520
Base-Backbone interact. energy: -0.373
local terms energy: -174.195278
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -38.974
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -51.626
Dist. restrs. and SS energy: 7.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -512.219719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.219719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.450452 (E_RNA)
where:
Base-Base interactions energy: -355.797
where: short stacking energy: -151.966
Base-Backbone interact. energy: 0.022
local terms energy: -163.674987
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -35.837
flat angles P-C4'-P energy: -28.379
tors. eta vs tors. theta energy: -45.131
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -517.974592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.974592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.240496 (E_RNA)
where:
Base-Base interactions energy: -347.969
where: short stacking energy: -147.213
Base-Backbone interact. energy: -0.107
local terms energy: -176.164712
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -28.582
tors. eta vs tors. theta energy: -49.910
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -467.931441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.931441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.414789 (E_RNA)
where:
Base-Base interactions energy: -333.530
where: short stacking energy: -141.923
Base-Backbone interact. energy: -0.359
local terms energy: -140.525463
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -18.730
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -40.609
Dist. restrs. and SS energy: 6.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -451.328627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.328627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.257173 (E_RNA)
where:
Base-Base interactions energy: -308.214
where: short stacking energy: -139.454
Base-Backbone interact. energy: -1.190
local terms energy: -148.852775
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -41.820
Dist. restrs. and SS energy: 6.929 (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: 3
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -400.143410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.143410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.981585 (E_RNA)
where:
Base-Base interactions energy: -261.367
where: short stacking energy: -116.485
Base-Backbone interact. energy: -0.196
local terms energy: -144.418726
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -29.186
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -396.900307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.900307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.698139 (E_RNA)
where:
Base-Base interactions energy: -270.639
where: short stacking energy: -126.083
Base-Backbone interact. energy: -0.220
local terms energy: -131.838838
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -348.664762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.664762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.683332 (E_RNA)
where:
Base-Base interactions energy: -254.858
where: short stacking energy: -116.058
Base-Backbone interact. energy: -1.161
local terms energy: -100.782515
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -19.080
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -22.571
Dist. restrs. and SS energy: 8.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -273.931548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.931548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.430483 (E_RNA)
where:
Base-Base interactions energy: -166.971
where: short stacking energy: -73.089
Base-Backbone interact. energy: 1.795
local terms energy: -114.254017
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -17.786
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -15.546
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -574.537405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.537405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.607220 (E_RNA)
where:
Base-Base interactions energy: -389.249
where: short stacking energy: -170.545
Base-Backbone interact. energy: -0.137
local terms energy: -192.220948
where:
bonds (distance) C4'-P energy: -33.028
bonds (distance) P-C4' energy: -38.067
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -61.323
Dist. restrs. and SS energy: 7.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -522.709262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.709262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835995 (E_RNA)
where:
Base-Base interactions energy: -360.385
where: short stacking energy: -152.511
Base-Backbone interact. energy: -0.444
local terms energy: -168.006908
where:
bonds (distance) C4'-P energy: -35.459
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -45.076
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -535.747069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.747069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.419175 (E_RNA)
where:
Base-Base interactions energy: -371.593
where: short stacking energy: -155.160
Base-Backbone interact. energy: -0.624
local terms energy: -171.201859
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -36.975
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 7.672 (S_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: 327
Temperature: 1.050000
Total energy: -517.175160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.175160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.964883 (E_RNA)
where:
Base-Base interactions energy: -352.430
where: short stacking energy: -152.478
Base-Backbone interact. energy: -0.203
local terms energy: -171.331836
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -37.797
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -459.993955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.651317 (E_RNA)
where:
Base-Base interactions energy: -308.013
where: short stacking energy: -129.172
Base-Backbone interact. energy: -0.202
local terms energy: -159.259685
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -39.208
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -36.623
Dist. restrs. and SS energy: 6.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -443.551760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.551760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.683433 (E_RNA)
where:
Base-Base interactions energy: -295.512
where: short stacking energy: -128.094
Base-Backbone interact. energy: 1.547
local terms energy: -156.719017
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -35.175
flat angles C4'-P-C4' energy: -25.478
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 7.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -410.990578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.990578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.980234 (E_RNA)
where:
Base-Base interactions energy: -265.147
where: short stacking energy: -123.913
Base-Backbone interact. energy: -0.196
local terms energy: -151.636996
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -32.144
Dist. restrs. and SS energy: 5.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -394.649024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.649024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.568195 (E_RNA)
where:
Base-Base interactions energy: -249.214
where: short stacking energy: -118.423
Base-Backbone interact. energy: 0.059
local terms energy: -151.412382
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -28.567
Dist. restrs. and SS energy: 5.919 (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: 2
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -330.773276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.773276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.978325 (E_RNA)
where:
Base-Base interactions energy: -223.360
where: short stacking energy: -112.321
Base-Backbone interact. energy: -0.456
local terms energy: -115.057600
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -7.642
tors. eta vs tors. theta energy: -28.912
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -279.705934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.705934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.927056 (E_RNA)
where:
Base-Base interactions energy: -168.689
where: short stacking energy: -72.844
Base-Backbone interact. energy: 1.592
local terms energy: -120.830478
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -575.960533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.960533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.233036 (E_RNA)
where:
Base-Base interactions energy: -407.311
where: short stacking energy: -183.540
Base-Backbone interact. energy: -0.241
local terms energy: -174.680837
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -60.157
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -524.762811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.762811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.176527 (E_RNA)
where:
Base-Base interactions energy: -362.306
where: short stacking energy: -156.396
Base-Backbone interact. energy: -0.300
local terms energy: -168.570657
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -27.533
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -533.497822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.497822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.501608 (E_RNA)
where:
Base-Base interactions energy: -378.149
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.741
local terms energy: -161.611881
where:
bonds (distance) C4'-P energy: -33.297
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -512.685171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.685171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.924374 (E_RNA)
where:
Base-Base interactions energy: -354.902
where: short stacking energy: -143.221
Base-Backbone interact. energy: -0.136
local terms energy: -163.885892
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -41.996
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -473.963147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.997691 (E_RNA)
where:
Base-Base interactions energy: -324.653
where: short stacking energy: -134.183
Base-Backbone interact. energy: -0.474
local terms energy: -154.871381
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -34.714
flat angles C4'-P-C4' energy: -35.354
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -36.547
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -480.860710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.860710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.848161 (E_RNA)
where:
Base-Base interactions energy: -335.587
where: short stacking energy: -138.484
Base-Backbone interact. energy: -0.574
local terms energy: -150.686546
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -43.789
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -418.533818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.533818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.845066 (E_RNA)
where:
Base-Base interactions energy: -275.998
where: short stacking energy: -120.132
Base-Backbone interact. energy: -1.059
local terms energy: -147.788697
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -37.818
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: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -376.274761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.274761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.974671 (E_RNA)
where:
Base-Base interactions energy: -260.833
where: short stacking energy: -114.373
Base-Backbone interact. energy: -1.094
local terms energy: -121.047791
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -26.968
Dist. restrs. and SS energy: 6.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -327.933006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.459272 (E_RNA)
where:
Base-Base interactions energy: -207.082
where: short stacking energy: -98.028
Base-Backbone interact. energy: -0.364
local terms energy: -127.013011
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -23.324
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -313.254225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.254225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.614722 (E_RNA)
where:
Base-Base interactions energy: -197.392
where: short stacking energy: -86.253
Base-Backbone interact. energy: 0.947
local terms energy: -123.309751
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -16.658
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -583.998191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.998191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.995086 (E_RNA)
where:
Base-Base interactions energy: -408.941
where: short stacking energy: -186.382
Base-Backbone interact. energy: -0.379
local terms energy: -181.675210
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -31.652
tors. eta vs tors. theta energy: -57.941
Dist. restrs. and SS energy: 6.997 (S_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: 329
Temperature: 0.950000
Total energy: -517.280924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.280924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.868684 (E_RNA)
where:
Base-Base interactions energy: -347.058
where: short stacking energy: -148.763
Base-Backbone interact. energy: -0.189
local terms energy: -176.621402
where:
bonds (distance) C4'-P energy: -34.669
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -38.370
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -523.357833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.993966 (E_RNA)
where:
Base-Base interactions energy: -360.822
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.962
local terms energy: -168.209991
where:
bonds (distance) C4'-P energy: -33.678
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 6.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -530.930116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.103597 (E_RNA)
where:
Base-Base interactions energy: -375.616
where: short stacking energy: -162.949
Base-Backbone interact. energy: -0.194
local terms energy: -161.292935
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -35.950
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -12.953
tors. eta vs tors. theta energy: -52.007
Dist. restrs. and SS energy: 6.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -471.593539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.593539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.512656 (E_RNA)
where:
Base-Base interactions energy: -336.549
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.839
local terms energy: -141.125285
where:
bonds (distance) C4'-P energy: -21.299
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -37.080
Dist. restrs. and SS energy: 6.919 (S_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: 329
Temperature: 1.150000
Total energy: -488.779932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.146639 (E_RNA)
where:
Base-Base interactions energy: -339.277
where: short stacking energy: -145.087
Base-Backbone interact. energy: -0.435
local terms energy: -156.435090
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 7.367 (S_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: -441.524948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.524948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.907417 (E_RNA)
where:
Base-Base interactions energy: -296.096
where: short stacking energy: -115.023
Base-Backbone interact. energy: -0.146
local terms energy: -152.346579
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -37.860
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -373.821100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.821100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.241150 (E_RNA)
where:
Base-Base interactions energy: -252.395
where: short stacking energy: -118.220
Base-Backbone interact. energy: 0.537
local terms energy: -129.383190
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -31.359
Dist. restrs. and SS energy: 7.420 (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: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -322.201048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.201048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.420836 (E_RNA)
where:
Base-Base interactions energy: -191.695
where: short stacking energy: -90.358
Base-Backbone interact. energy: -0.217
local terms energy: -135.507982
where:
bonds (distance) C4'-P energy: -21.882
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -28.951
Dist. restrs. and SS energy: 5.220 (S_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: 329
Temperature: 1.350000
Total energy: -341.261246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.621755 (E_RNA)
where:
Base-Base interactions energy: -216.814
where: short stacking energy: -102.355
Base-Backbone interact. energy: -0.211
local terms energy: -130.261967
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -27.207
tors. eta vs tors. theta energy: -27.918
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -572.506502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.839261 (E_RNA)
where:
Base-Base interactions energy: -389.730
where: short stacking energy: -179.259
Base-Backbone interact. energy: -0.018
local terms energy: -190.091136
where:
bonds (distance) C4'-P energy: -32.101
bonds (distance) P-C4' energy: -35.297
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -32.604
tors. eta vs tors. theta energy: -57.011
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -516.746608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.746608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.154159 (E_RNA)
where:
Base-Base interactions energy: -358.756
where: short stacking energy: -157.405
Base-Backbone interact. energy: -0.029
local terms energy: -164.369860
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -51.327
Dist. restrs. and SS energy: 6.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -553.616600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.616600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.003774 (E_RNA)
where:
Base-Base interactions energy: -378.637
where: short stacking energy: -168.310
Base-Backbone interact. energy: -0.053
local terms energy: -181.313347
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -38.609
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -55.900
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -515.093345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.093345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.973104 (E_RNA)
where:
Base-Base interactions energy: -343.079
where: short stacking energy: -156.394
Base-Backbone interact. energy: 0.574
local terms energy: -179.467958
where:
bonds (distance) C4'-P energy: -35.231
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -53.397
Dist. restrs. and SS energy: 6.880 (S_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: 330
Temperature: 1.100000
Total energy: -502.125184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.125184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.188874 (E_RNA)
where:
Base-Base interactions energy: -344.030
where: short stacking energy: -155.248
Base-Backbone interact. energy: -0.433
local terms energy: -164.725716
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -457.167953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.167953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.218772 (E_RNA)
where:
Base-Base interactions energy: -334.589
where: short stacking energy: -142.391
Base-Backbone interact. energy: -0.165
local terms energy: -129.464664
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -34.381
Dist. restrs. and SS energy: 7.051 (S_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: 330
Temperature: 1.200000
Total energy: -370.442033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.442033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.848636 (E_RNA)
where:
Base-Base interactions energy: -247.743
where: short stacking energy: -98.703
Base-Backbone interact. energy: 3.178
local terms energy: -133.283674
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -413.257000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.898694 (E_RNA)
where:
Base-Base interactions energy: -277.857
where: short stacking energy: -127.819
Base-Backbone interact. energy: 0.679
local terms energy: -142.721120
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -36.233
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -375.049848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.049848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.452997 (E_RNA)
where:
Base-Base interactions energy: -245.693
where: short stacking energy: -115.241
Base-Backbone interact. energy: -0.370
local terms energy: -136.389972
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -31.377
Dist. restrs. and SS energy: 7.403 (S_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: -311.281570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.281570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.088425 (E_RNA)
where:
Base-Base interactions energy: -187.909
where: short stacking energy: -87.772
Base-Backbone interact. energy: 0.155
local terms energy: -130.333760
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -17.295
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: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -570.238231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.238231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.615679 (E_RNA)
where:
Base-Base interactions energy: -388.087
where: short stacking energy: -173.199
Base-Backbone interact. energy: -0.190
local terms energy: -190.338123
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -37.697
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -60.721
Dist. restrs. and SS energy: 8.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -558.666845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.104935 (E_RNA)
where:
Base-Base interactions energy: -388.971
where: short stacking energy: -162.070
Base-Backbone interact. energy: -0.876
local terms energy: -175.257611
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -56.589
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -529.698779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.698779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.907130 (E_RNA)
where:
Base-Base interactions energy: -364.964
where: short stacking energy: -163.614
Base-Backbone interact. energy: -0.888
local terms energy: -170.055683
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -510.454585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.454585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.587229 (E_RNA)
where:
Base-Base interactions energy: -349.525
where: short stacking energy: -153.637
Base-Backbone interact. energy: -0.154
local terms energy: -167.908998
where:
bonds (distance) C4'-P energy: -33.585
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -39.640
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -46.222
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -509.145493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.145493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.407903 (E_RNA)
where:
Base-Base interactions energy: -355.488
where: short stacking energy: -138.897
Base-Backbone interact. energy: -0.686
local terms energy: -159.234027
where:
bonds (distance) C4'-P energy: -35.801
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -468.490698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.141734 (E_RNA)
where:
Base-Base interactions energy: -325.635
where: short stacking energy: -135.070
Base-Backbone interact. energy: 1.566
local terms energy: -152.072360
where:
bonds (distance) C4'-P energy: -32.026
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -38.278
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -35.721
Dist. restrs. and SS energy: 7.651 (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: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -390.071254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.071254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.903837 (E_RNA)
where:
Base-Base interactions energy: -252.059
where: short stacking energy: -121.962
Base-Backbone interact. energy: -0.892
local terms energy: -143.953270
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -35.252
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -29.003
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -380.285054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.285054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.026444 (E_RNA)
where:
Base-Base interactions energy: -254.396
where: short stacking energy: -98.458
Base-Backbone interact. energy: -0.642
local terms energy: -131.987975
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -22.906
flat angles P-C4'-P energy: -27.327
tors. eta vs tors. theta energy: -25.830
Dist. restrs. and SS energy: 6.741 (S_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: -390.461518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.461518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.416285 (E_RNA)
where:
Base-Base interactions energy: -256.798
where: short stacking energy: -119.629
Base-Backbone interact. energy: -0.375
local terms energy: -142.242772
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -34.693
Dist. restrs. and SS energy: 8.955 (S_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: -309.567575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.633754 (E_RNA)
where:
Base-Base interactions energy: -192.814
where: short stacking energy: -86.400
Base-Backbone interact. energy: 2.579
local terms energy: -126.399055
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -14.013
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -581.018858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.018858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.395972 (E_RNA)
where:
Base-Base interactions energy: -405.701
where: short stacking energy: -180.481
Base-Backbone interact. energy: -0.282
local terms energy: -181.413109
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -42.956
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -56.462
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -560.262344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.262344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.232187 (E_RNA)
where:
Base-Base interactions energy: -382.275
where: short stacking energy: -175.088
Base-Backbone interact. energy: -0.029
local terms energy: -183.927496
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -60.594
Dist. restrs. and SS energy: 5.970 (S_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: 332
Temperature: 1.000000
Total energy: -530.396939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.396939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.404674 (E_RNA)
where:
Base-Base interactions energy: -369.213
where: short stacking energy: -160.422
Base-Backbone interact. energy: -0.333
local terms energy: -167.858873
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -54.893
Dist. restrs. and SS energy: 7.008 (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: 6
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -528.015690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.106632 (E_RNA)
where:
Base-Base interactions energy: -364.474
where: short stacking energy: -161.100
Base-Backbone interact. energy: -0.007
local terms energy: -170.625862
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -34.506
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -48.864
Dist. restrs. and SS energy: 7.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -509.310757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.514647 (E_RNA)
where:
Base-Base interactions energy: -350.934
where: short stacking energy: -150.413
Base-Backbone interact. energy: -0.165
local terms energy: -165.415891
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -50.175
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -477.615110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.158122 (E_RNA)
where:
Base-Base interactions energy: -318.531
where: short stacking energy: -146.458
Base-Backbone interact. energy: 1.275
local terms energy: -166.902183
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -30.709
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -27.427
tors. eta vs tors. theta energy: -47.655
Dist. restrs. and SS energy: 6.543 (S_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: 332
Temperature: 1.200000
Total energy: -416.818563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.818563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.686483 (E_RNA)
where:
Base-Base interactions energy: -267.621
where: short stacking energy: -119.086
Base-Backbone interact. energy: -0.294
local terms energy: -156.771572
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -35.576
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -35.284
Dist. restrs. and SS energy: 7.868 (S_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: 332
Temperature: 1.250000
Total energy: -345.877393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.877393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.115398 (E_RNA)
where:
Base-Base interactions energy: -227.578
where: short stacking energy: -105.737
Base-Backbone interact. energy: -1.354
local terms energy: -125.182902
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -20.343
Dist. restrs. and SS energy: 8.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -379.678343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.678343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.555291 (E_RNA)
where:
Base-Base interactions energy: -252.241
where: short stacking energy: -117.487
Base-Backbone interact. energy: 1.594
local terms energy: -134.919844
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -32.161
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -282.791075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.791075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.158755 (E_RNA)
where:
Base-Base interactions energy: -184.314
where: short stacking energy: -81.683
Base-Backbone interact. energy: -0.727
local terms energy: -106.117442
where:
bonds (distance) C4'-P energy: -17.729
bonds (distance) P-C4' energy: -34.365
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -19.289
Dist. restrs. and SS energy: 8.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -581.395102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.395102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.335810 (E_RNA)
where:
Base-Base interactions energy: -406.740
where: short stacking energy: -180.918
Base-Backbone interact. energy: -1.302
local terms energy: -180.294068
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -35.673
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -29.647
tors. eta vs tors. theta energy: -54.681
Dist. restrs. and SS energy: 6.941 (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: 333
Temperature: 0.950000
Total energy: -565.888279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.888279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.522724 (E_RNA)
where:
Base-Base interactions energy: -394.562
where: short stacking energy: -174.351
Base-Backbone interact. energy: 0.041
local terms energy: -177.001861
where:
bonds (distance) C4'-P energy: -35.919
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -57.451
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -505.268810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.495807 (E_RNA)
where:
Base-Base interactions energy: -344.381
where: short stacking energy: -149.472
Base-Backbone interact. energy: -0.234
local terms energy: -166.880990
where:
bonds (distance) C4'-P energy: -27.326
bonds (distance) P-C4' energy: -38.068
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 6.227 (S_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: 333
Temperature: 1.050000
Total energy: -505.985264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.985264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.905032 (E_RNA)
where:
Base-Base interactions energy: -347.195
where: short stacking energy: -153.086
Base-Backbone interact. energy: -0.800
local terms energy: -164.910035
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -27.627
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 6.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -486.478606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.478606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.103116 (E_RNA)
where:
Base-Base interactions energy: -327.868
where: short stacking energy: -140.227
Base-Backbone interact. energy: -1.113
local terms energy: -164.121947
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -31.865
flat angles C4'-P-C4' energy: -37.214
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -46.229
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -480.426182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.426182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.564371 (E_RNA)
where:
Base-Base interactions energy: -322.450
where: short stacking energy: -135.789
Base-Backbone interact. energy: 0.260
local terms energy: -165.374075
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -39.644
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -429.226353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.266800 (E_RNA)
where:
Base-Base interactions energy: -287.309
where: short stacking energy: -136.080
Base-Backbone interact. energy: 1.075
local terms energy: -149.033520
where:
bonds (distance) C4'-P energy: -33.348
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 6.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -383.595017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.931575 (E_RNA)
where:
Base-Base interactions energy: -251.492
where: short stacking energy: -103.529
Base-Backbone interact. energy: -1.539
local terms energy: -136.900813
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -27.767
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -334.413047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.413047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.485558 (E_RNA)
where:
Base-Base interactions energy: -203.129
where: short stacking energy: -91.310
Base-Backbone interact. energy: -0.597
local terms energy: -137.759712
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -37.876
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -23.059
Dist. restrs. and SS energy: 7.073 (S_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: -292.919265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.919265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.783185 (E_RNA)
where:
Base-Base interactions energy: -195.691
where: short stacking energy: -74.525
Base-Backbone interact. energy: 0.265
local terms energy: -104.357783
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -12.398
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -581.489481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.489481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.586036 (E_RNA)
where:
Base-Base interactions energy: -398.801
where: short stacking energy: -177.100
Base-Backbone interact. energy: -0.342
local terms energy: -188.443056
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -32.828
flat angles C4'-P-C4' energy: -39.024
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -56.872
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -572.369544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.369544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.614521 (E_RNA)
where:
Base-Base interactions energy: -403.286
where: short stacking energy: -168.266
Base-Backbone interact. energy: -0.132
local terms energy: -176.196416
where:
bonds (distance) C4'-P energy: -33.067
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -37.306
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -52.898
Dist. restrs. and SS energy: 7.245 (S_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: 334
Temperature: 1.000000
Total energy: -537.453788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.453788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.252579 (E_RNA)
where:
Base-Base interactions energy: -369.425
where: short stacking energy: -162.317
Base-Backbone interact. energy: -0.341
local terms energy: -174.486986
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -36.055
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -507.036887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.036887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.312258 (E_RNA)
where:
Base-Base interactions energy: -334.293
where: short stacking energy: -154.682
Base-Backbone interact. energy: -0.642
local terms energy: -177.376473
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -52.376
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: 5, replica: 7
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -484.284711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.284711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.198967 (E_RNA)
where:
Base-Base interactions energy: -332.595
where: short stacking energy: -150.393
Base-Backbone interact. energy: -0.368
local terms energy: -159.285009
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -425.124466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.124466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.605569 (E_RNA)
where:
Base-Base interactions energy: -299.541
where: short stacking energy: -132.196
Base-Backbone interact. energy: -0.691
local terms energy: -132.373621
where:
bonds (distance) C4'-P energy: -21.004
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -36.511
Dist. restrs. and SS energy: 7.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -406.052670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.650606 (E_RNA)
where:
Base-Base interactions energy: -247.152
where: short stacking energy: -117.361
Base-Backbone interact. energy: -0.239
local terms energy: -164.259865
where:
bonds (distance) C4'-P energy: -37.032
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -27.936
tors. eta vs tors. theta energy: -36.781
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -358.848834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.848834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.517334 (E_RNA)
where:
Base-Base interactions energy: -228.775
where: short stacking energy: -94.803
Base-Backbone interact. energy: 0.343
local terms energy: -137.084665
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -29.829
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -372.739603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.613097 (E_RNA)
where:
Base-Base interactions energy: -242.621
where: short stacking energy: -102.439
Base-Backbone interact. energy: -0.409
local terms energy: -136.582964
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -31.513
Dist. restrs. and SS energy: 6.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -274.967943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.967943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.589009 (E_RNA)
where:
Base-Base interactions energy: -177.240
where: short stacking energy: -82.297
Base-Backbone interact. energy: 0.334
local terms energy: -104.740937
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -18.842
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -12.315
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -574.350407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.350407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.628398 (E_RNA)
where:
Base-Base interactions energy: -397.161
where: short stacking energy: -173.568
Base-Backbone interact. energy: -0.066
local terms energy: -184.402070
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -33.665
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -60.379
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -526.554720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.634768 (E_RNA)
where:
Base-Base interactions energy: -355.121
where: short stacking energy: -157.360
Base-Backbone interact. energy: -0.674
local terms energy: -177.840603
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -35.858
flat angles C4'-P-C4' energy: -37.634
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 7.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -544.847033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.388999 (E_RNA)
where:
Base-Base interactions energy: -382.854
where: short stacking energy: -171.007
Base-Backbone interact. energy: -0.016
local terms energy: -169.519191
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -52.412
Dist. restrs. and SS energy: 7.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -505.652700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.652700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.495691 (E_RNA)
where:
Base-Base interactions energy: -347.331
where: short stacking energy: -148.850
Base-Backbone interact. energy: -0.149
local terms energy: -165.016015
where:
bonds (distance) C4'-P energy: -33.167
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -43.438
Dist. restrs. and SS energy: 6.843 (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: 7
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -480.983491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.983491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.203504 (E_RNA)
where:
Base-Base interactions energy: -326.457
where: short stacking energy: -144.273
Base-Backbone interact. energy: -0.128
local terms energy: -161.017231
where:
bonds (distance) C4'-P energy: -34.821
bonds (distance) P-C4' energy: -35.858
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -40.768
Dist. restrs. and SS energy: 6.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -428.427836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.427836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.062101 (E_RNA)
where:
Base-Base interactions energy: -280.067
where: short stacking energy: -130.332
Base-Backbone interact. energy: 0.389
local terms energy: -156.384034
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -39.420
Dist. restrs. and SS energy: 7.634 (S_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: 335
Temperature: 1.200000
Total energy: -420.864517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.864517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.105279 (E_RNA)
where:
Base-Base interactions energy: -272.376
where: short stacking energy: -122.173
Base-Backbone interact. energy: -0.136
local terms energy: -154.593094
where:
bonds (distance) C4'-P energy: -34.303
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -38.364
Dist. restrs. and SS energy: 6.241 (S_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: 335
Temperature: 1.250000
Total energy: -369.398939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.398939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.242207 (E_RNA)
where:
Base-Base interactions energy: -226.484
where: short stacking energy: -102.271
Base-Backbone interact. energy: 2.704
local terms energy: -152.461726
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -32.496
Dist. restrs. and SS energy: 6.843 (S_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: 335
Temperature: 1.300000
Total energy: -357.546843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.034670 (E_RNA)
where:
Base-Base interactions energy: -229.752
where: short stacking energy: -103.145
Base-Backbone interact. energy: -0.832
local terms energy: -132.450328
where:
bonds (distance) C4'-P energy: -38.313
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -24.610
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -24.583
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -281.368318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.783524 (E_RNA)
where:
Base-Base interactions energy: -174.531
where: short stacking energy: -67.864
Base-Backbone interact. energy: -0.906
local terms energy: -114.345830
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -11.886
Dist. restrs. and SS energy: 8.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -586.398209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.221997 (E_RNA)
where:
Base-Base interactions energy: -407.600
where: short stacking energy: -178.692
Base-Backbone interact. energy: -0.074
local terms energy: -184.946814
where:
bonds (distance) C4'-P energy: -37.130
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -58.683
Dist. restrs. and SS energy: 5.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -521.297693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.297693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.912490 (E_RNA)
where:
Base-Base interactions energy: -346.279
where: short stacking energy: -143.301
Base-Backbone interact. energy: -0.003
local terms energy: -182.730209
where:
bonds (distance) C4'-P energy: -35.898
bonds (distance) P-C4' energy: -34.620
flat angles C4'-P-C4' energy: -41.606
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -527.665337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.665337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.754421 (E_RNA)
where:
Base-Base interactions energy: -370.633
where: short stacking energy: -155.980
Base-Backbone interact. energy: -0.266
local terms energy: -164.855156
where:
bonds (distance) C4'-P energy: -34.506
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 8.089 (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: 1
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -538.380948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.380948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.552415 (E_RNA)
where:
Base-Base interactions energy: -390.130
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.467
local terms energy: -154.955817
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -435.969406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.618710 (E_RNA)
where:
Base-Base interactions energy: -289.283
where: short stacking energy: -135.740
Base-Backbone interact. energy: -0.616
local terms energy: -153.719680
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -35.228
flat angles C4'-P-C4' energy: -37.408
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -32.861
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -475.811475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.811475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.779044 (E_RNA)
where:
Base-Base interactions energy: -320.119
where: short stacking energy: -145.634
Base-Backbone interact. energy: -0.413
local terms energy: -162.246855
where:
bonds (distance) C4'-P energy: -35.017
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -42.344
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -427.500036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.500036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.641895 (E_RNA)
where:
Base-Base interactions energy: -285.690
where: short stacking energy: -130.835
Base-Backbone interact. energy: -0.574
local terms energy: -148.378410
where:
bonds (distance) C4'-P energy: -35.783
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -23.089
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -34.970
Dist. restrs. and SS energy: 7.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -400.123557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.123557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.264316 (E_RNA)
where:
Base-Base interactions energy: -272.959
where: short stacking energy: -113.053
Base-Backbone interact. energy: -0.147
local terms energy: -133.158957
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -25.770
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -37.303
Dist. restrs. and SS energy: 6.141 (S_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: 336
Temperature: 1.300000
Total energy: -313.606841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.606841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.407381 (E_RNA)
where:
Base-Base interactions energy: -206.903
where: short stacking energy: -88.576
Base-Backbone interact. energy: 0.078
local terms energy: -111.582594
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -20.655
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -19.022
Dist. restrs. and SS energy: 4.801 (S_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: 336
Temperature: 1.350000
Total energy: -301.517672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.517672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.469580 (E_RNA)
where:
Base-Base interactions energy: -175.666
where: short stacking energy: -78.930
Base-Backbone interact. energy: -0.361
local terms energy: -134.028941
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -22.777
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -587.615182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.615182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.586562 (E_RNA)
where:
Base-Base interactions energy: -401.537
where: short stacking energy: -172.650
Base-Backbone interact. energy: -0.034
local terms energy: -192.225979
where:
bonds (distance) C4'-P energy: -33.988
bonds (distance) P-C4' energy: -38.646
flat angles C4'-P-C4' energy: -35.756
flat angles P-C4'-P energy: -28.169
tors. eta vs tors. theta energy: -55.667
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -549.209246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.209246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.314102 (E_RNA)
where:
Base-Base interactions energy: -376.558
where: short stacking energy: -154.913
Base-Backbone interact. energy: -1.129
local terms energy: -177.627373
where:
bonds (distance) C4'-P energy: -33.637
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -512.406257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.406257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.091458 (E_RNA)
where:
Base-Base interactions energy: -351.538
where: short stacking energy: -143.361
Base-Backbone interact. energy: -0.552
local terms energy: -167.001922
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -37.550
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -48.537
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: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -535.876612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.876612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.022387 (E_RNA)
where:
Base-Base interactions energy: -362.391
where: short stacking energy: -150.947
Base-Backbone interact. energy: -0.140
local terms energy: -180.491821
where:
bonds (distance) C4'-P energy: -34.870
bonds (distance) P-C4' energy: -36.534
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 7.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -445.362184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.802346 (E_RNA)
where:
Base-Base interactions energy: -297.438
where: short stacking energy: -134.496
Base-Backbone interact. energy: -0.592
local terms energy: -154.300461
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -36.791
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -37.530
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -470.356229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.356229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.586069 (E_RNA)
where:
Base-Base interactions energy: -318.703
where: short stacking energy: -139.569
Base-Backbone interact. energy: -0.194
local terms energy: -159.700761
where:
bonds (distance) C4'-P energy: -32.648
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 7.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -393.212786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.332056 (E_RNA)
where:
Base-Base interactions energy: -247.599
where: short stacking energy: -113.232
Base-Backbone interact. energy: -0.724
local terms energy: -152.008875
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -38.998
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -28.949
Dist. restrs. and SS energy: 7.119 (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: 3
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -372.720285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.898248 (E_RNA)
where:
Base-Base interactions energy: -232.667
where: short stacking energy: -100.791
Base-Backbone interact. energy: -0.690
local terms energy: -145.541707
where:
bonds (distance) C4'-P energy: -33.599
bonds (distance) P-C4' energy: -36.732
flat angles C4'-P-C4' energy: -24.466
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 6.178 (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: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -337.411981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.721794 (E_RNA)
where:
Base-Base interactions energy: -203.162
where: short stacking energy: -90.402
Base-Backbone interact. energy: -0.784
local terms energy: -140.775612
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -17.625
Dist. restrs. and SS energy: 7.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -319.981447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.981447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.999047 (E_RNA)
where:
Base-Base interactions energy: -192.310
where: short stacking energy: -82.431
Base-Backbone interact. energy: -0.998
local terms energy: -133.691764
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -27.187
Dist. restrs. and SS energy: 7.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -591.019779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.019779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.448315 (E_RNA)
where:
Base-Base interactions energy: -398.802
where: short stacking energy: -183.372
Base-Backbone interact. energy: -0.167
local terms energy: -197.479704
where:
bonds (distance) C4'-P energy: -34.635
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -42.625
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -60.684
Dist. restrs. and SS energy: 5.429 (S_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: 338
Temperature: 0.950000
Total energy: -556.163758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.163758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.546955 (E_RNA)
where:
Base-Base interactions energy: -383.431
where: short stacking energy: -170.746
Base-Backbone interact. energy: -0.251
local terms energy: -178.865015
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -41.925
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -52.616
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -539.714956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.714956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.181507 (E_RNA)
where:
Base-Base interactions energy: -366.069
where: short stacking energy: -156.060
Base-Backbone interact. energy: -0.140
local terms energy: -179.972576
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -36.845
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -28.202
tors. eta vs tors. theta energy: -53.913
Dist. restrs. and SS energy: 6.467 (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: 6
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -503.867493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.768406 (E_RNA)
where:
Base-Base interactions energy: -346.528
where: short stacking energy: -145.665
Base-Backbone interact. energy: 0.097
local terms energy: -164.336991
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -26.085
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 6.901 (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: 7
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -508.964385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.964385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.498316 (E_RNA)
where:
Base-Base interactions energy: -343.778
where: short stacking energy: -153.481
Base-Backbone interact. energy: -0.108
local terms energy: -172.612402
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -36.949
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -53.015
Dist. restrs. and SS energy: 7.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -422.264254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.264254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.678757 (E_RNA)
where:
Base-Base interactions energy: -268.695
where: short stacking energy: -127.883
Base-Backbone interact. energy: -1.710
local terms energy: -160.274297
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -36.663
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -36.518
Dist. restrs. and SS energy: 8.415 (S_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: 338
Temperature: 1.200000
Total energy: -400.085194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.085194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.602565 (E_RNA)
where:
Base-Base interactions energy: -270.863
where: short stacking energy: -122.484
Base-Backbone interact. energy: -0.037
local terms energy: -135.702501
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -28.708
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -358.670619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.670619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.298470 (E_RNA)
where:
Base-Base interactions energy: -236.375
where: short stacking energy: -102.429
Base-Backbone interact. energy: 2.316
local terms energy: -130.272895
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -33.553
flat angles C4'-P-C4' energy: -26.726
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -22.873
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -312.497757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.497757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.443911 (E_RNA)
where:
Base-Base interactions energy: -180.377
where: short stacking energy: -92.183
Base-Backbone interact. energy: -0.147
local terms energy: -138.919816
where:
bonds (distance) C4'-P energy: -36.081
bonds (distance) P-C4' energy: -31.866
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -23.231
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -313.211728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.517437 (E_RNA)
where:
Base-Base interactions energy: -208.622
where: short stacking energy: -89.391
Base-Backbone interact. energy: 0.107
local terms energy: -114.598562
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -38.473
flat angles C4'-P-C4' energy: -26.218
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -17.619
Dist. restrs. and SS energy: 7.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -582.450330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.450330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.543574 (E_RNA)
where:
Base-Base interactions energy: -399.153
where: short stacking energy: -178.434
Base-Backbone interact. energy: -0.020
local terms energy: -189.370352
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -37.267
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -57.281
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -561.835292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.835292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.244672 (E_RNA)
where:
Base-Base interactions energy: -385.767
where: short stacking energy: -161.281
Base-Backbone interact. energy: -0.110
local terms energy: -182.367887
where:
bonds (distance) C4'-P energy: -34.858
bonds (distance) P-C4' energy: -36.011
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -27.342
tors. eta vs tors. theta energy: -48.526
Dist. restrs. and SS energy: 6.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -537.459451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.886926 (E_RNA)
where:
Base-Base interactions energy: -378.138
where: short stacking energy: -160.644
Base-Backbone interact. energy: -0.146
local terms energy: -167.106852
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -38.425
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -52.681
Dist. restrs. and SS energy: 7.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -511.641323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.641323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.125928 (E_RNA)
where:
Base-Base interactions energy: -346.985
where: short stacking energy: -152.637
Base-Backbone interact. energy: -0.298
local terms energy: -170.842982
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -36.909
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -50.799
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -487.274150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.274150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.196933 (E_RNA)
where:
Base-Base interactions energy: -328.791
where: short stacking energy: -130.437
Base-Backbone interact. energy: 0.083
local terms energy: -164.488170
where:
bonds (distance) C4'-P energy: -33.998
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -43.087
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -388.150279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.150279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.561990 (E_RNA)
where:
Base-Base interactions energy: -249.569
where: short stacking energy: -115.306
Base-Backbone interact. energy: -2.202
local terms energy: -142.790706
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -27.807
tors. eta vs tors. theta energy: -33.643
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -398.400404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.400404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.155083 (E_RNA)
where:
Base-Base interactions energy: -257.992
where: short stacking energy: -114.002
Base-Backbone interact. energy: -0.142
local terms energy: -147.021033
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -11.545
tors. eta vs tors. theta energy: -35.450
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -363.347778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.347778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.558944 (E_RNA)
where:
Base-Base interactions energy: -236.975
where: short stacking energy: -91.621
Base-Backbone interact. energy: -1.141
local terms energy: -131.443124
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -19.670
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: 9, replica: 4
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -322.295513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.295513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.446047 (E_RNA)
where:
Base-Base interactions energy: -194.026
where: short stacking energy: -98.416
Base-Backbone interact. energy: -0.045
local terms energy: -135.375096
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -25.415
Dist. restrs. and SS energy: 7.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -330.618951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.618951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.598832 (E_RNA)
where:
Base-Base interactions energy: -204.600
where: short stacking energy: -96.520
Base-Backbone interact. energy: -0.891
local terms energy: -133.586245
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -26.839
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -563.527623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.741788 (E_RNA)
where:
Base-Base interactions energy: -386.780
where: short stacking energy: -169.461
Base-Backbone interact. energy: -0.603
local terms energy: -183.359023
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -40.569
flat angles P-C4'-P energy: -28.031
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -582.509821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.509821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.271367 (E_RNA)
where:
Base-Base interactions energy: -407.514
where: short stacking energy: -163.942
Base-Backbone interact. energy: -0.097
local terms energy: -181.660091
where:
bonds (distance) C4'-P energy: -35.861
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -39.828
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -52.415
Dist. restrs. and SS energy: 6.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -551.232060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.232060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.921092 (E_RNA)
where:
Base-Base interactions energy: -384.825
where: short stacking energy: -167.745
Base-Backbone interact. energy: -0.252
local terms energy: -172.844081
where:
bonds (distance) C4'-P energy: -32.486
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -26.412
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -517.216540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.216540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.134797 (E_RNA)
where:
Base-Base interactions energy: -348.793
where: short stacking energy: -145.512
Base-Backbone interact. energy: -0.345
local terms energy: -175.996637
where:
bonds (distance) C4'-P energy: -29.610
bonds (distance) P-C4' energy: -36.717
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -50.833
Dist. restrs. and SS energy: 7.918 (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: 7
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -470.671612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.671612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.163401 (E_RNA)
where:
Base-Base interactions energy: -311.909
where: short stacking energy: -150.033
Base-Backbone interact. energy: -0.602
local terms energy: -164.652535
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -34.030
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -48.679
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -442.836588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.836588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.147301 (E_RNA)
where:
Base-Base interactions energy: -295.358
where: short stacking energy: -141.226
Base-Backbone interact. energy: -1.005
local terms energy: -152.784676
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -44.779
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -399.949255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.949255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.025448 (E_RNA)
where:
Base-Base interactions energy: -276.377
where: short stacking energy: -113.093
Base-Backbone interact. energy: -0.947
local terms energy: -128.762537
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -27.614
Dist. restrs. and SS energy: 6.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -403.304501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.750053 (E_RNA)
where:
Base-Base interactions energy: -276.586
where: short stacking energy: -125.191
Base-Backbone interact. energy: -0.982
local terms energy: -133.182786
where:
bonds (distance) C4'-P energy: -15.009
bonds (distance) P-C4' energy: -35.724
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -30.555
Dist. restrs. and SS energy: 7.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -336.903514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.686938 (E_RNA)
where:
Base-Base interactions energy: -217.528
where: short stacking energy: -104.722
Base-Backbone interact. energy: -0.433
local terms energy: -125.725547
where:
bonds (distance) C4'-P energy: -32.520
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -26.386
Dist. restrs. and SS energy: 6.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -291.789368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.789368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.100809 (E_RNA)
where:
Base-Base interactions energy: -185.245
where: short stacking energy: -85.782
Base-Backbone interact. energy: -0.258
local terms energy: -112.597881
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -23.689
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -15.614
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: 1, replica: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -560.672048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.480865 (E_RNA)
where:
Base-Base interactions energy: -400.970
where: short stacking energy: -174.101
Base-Backbone interact. energy: -0.248
local terms energy: -166.263049
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -558.392803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.612499 (E_RNA)
where:
Base-Base interactions energy: -388.072
where: short stacking energy: -165.924
Base-Backbone interact. energy: -0.636
local terms energy: -176.904787
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -55.784
Dist. restrs. and SS energy: 7.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -569.307351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.328283 (E_RNA)
where:
Base-Base interactions energy: -391.522
where: short stacking energy: -179.896
Base-Backbone interact. energy: -0.519
local terms energy: -183.286750
where:
bonds (distance) C4'-P energy: -35.051
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -56.103
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -510.184378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.184378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.333380 (E_RNA)
where:
Base-Base interactions energy: -363.943
where: short stacking energy: -160.857
Base-Backbone interact. energy: 1.134
local terms energy: -154.524064
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -50.565
Dist. restrs. and SS energy: 7.149 (S_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: 341
Temperature: 1.100000
Total energy: -462.105856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.105856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.306953 (E_RNA)
where:
Base-Base interactions energy: -309.967
where: short stacking energy: -134.608
Base-Backbone interact. energy: -0.493
local terms energy: -158.846971
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -43.155
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -432.429519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.302655 (E_RNA)
where:
Base-Base interactions energy: -290.560
where: short stacking energy: -128.830
Base-Backbone interact. energy: -0.815
local terms energy: -147.928621
where:
bonds (distance) C4'-P energy: -18.269
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -35.711
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 6.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -421.759325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.690853 (E_RNA)
where:
Base-Base interactions energy: -276.958
where: short stacking energy: -117.868
Base-Backbone interact. energy: -0.292
local terms energy: -150.440726
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -36.926
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -35.540
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -350.396713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.396713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.539428 (E_RNA)
where:
Base-Base interactions energy: -229.187
where: short stacking energy: -102.430
Base-Backbone interact. energy: 1.061
local terms energy: -128.448359
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -25.199
Dist. restrs. and SS energy: 6.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -364.642407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.541040 (E_RNA)
where:
Base-Base interactions energy: -232.120
where: short stacking energy: -117.232
Base-Backbone interact. energy: -0.223
local terms energy: -139.198064
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -35.069
Dist. restrs. and SS energy: 6.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -327.057220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.057220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.639459 (E_RNA)
where:
Base-Base interactions energy: -211.233
where: short stacking energy: -107.358
Base-Backbone interact. energy: -0.506
local terms energy: -121.899984
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -16.045
tors. eta vs tors. theta energy: -23.272
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -568.460534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.460534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.743749 (E_RNA)
where:
Base-Base interactions energy: -394.745
where: short stacking energy: -169.468
Base-Backbone interact. energy: -0.875
local terms energy: -179.124400
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -59.322
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -567.950321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.950321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.624809 (E_RNA)
where:
Base-Base interactions energy: -386.255
where: short stacking energy: -167.299
Base-Backbone interact. energy: -0.128
local terms energy: -189.241733
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -40.225
flat angles C4'-P-C4' energy: -39.386
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -54.523
Dist. restrs. and SS energy: 7.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -557.992481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.992481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.613414 (E_RNA)
where:
Base-Base interactions energy: -381.012
where: short stacking energy: -175.200
Base-Backbone interact. energy: 0.126
local terms energy: -184.728007
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -36.030
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -56.205
Dist. restrs. and SS energy: 7.621 (S_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: 342
Temperature: 1.050000
Total energy: -508.906068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.094312 (E_RNA)
where:
Base-Base interactions energy: -342.130
where: short stacking energy: -158.853
Base-Backbone interact. energy: -0.433
local terms energy: -175.141122
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -35.544
flat angles C4'-P-C4' energy: -36.527
flat angles P-C4'-P energy: -27.194
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -477.819324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.819324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.691370 (E_RNA)
where:
Base-Base interactions energy: -325.508
where: short stacking energy: -143.473
Base-Backbone interact. energy: -0.220
local terms energy: -157.963221
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -371.138958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.138958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.944478 (E_RNA)
where:
Base-Base interactions energy: -243.300
where: short stacking energy: -110.651
Base-Backbone interact. energy: -2.253
local terms energy: -131.391454
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -31.006
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -423.087666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.884481 (E_RNA)
where:
Base-Base interactions energy: -294.615
where: short stacking energy: -134.447
Base-Backbone interact. energy: -0.275
local terms energy: -134.994772
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -39.881
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -369.175689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.436990 (E_RNA)
where:
Base-Base interactions energy: -245.170
where: short stacking energy: -97.065
Base-Backbone interact. energy: -1.848
local terms energy: -129.418958
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -17.453
tors. eta vs tors. theta energy: -23.983
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -358.650240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.650240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.554545 (E_RNA)
where:
Base-Base interactions energy: -230.477
where: short stacking energy: -114.035
Base-Backbone interact. energy: -1.054
local terms energy: -134.024165
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -30.664
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -314.560289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.321290 (E_RNA)
where:
Base-Base interactions energy: -208.356
where: short stacking energy: -82.352
Base-Backbone interact. energy: 0.824
local terms energy: -113.789417
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -36.714
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -18.422
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -567.231951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.231951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.835756 (E_RNA)
where:
Base-Base interactions energy: -389.105
where: short stacking energy: -165.663
Base-Backbone interact. energy: -0.567
local terms energy: -184.163544
where:
bonds (distance) C4'-P energy: -35.913
bonds (distance) P-C4' energy: -35.902
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -52.996
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -571.904624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.904624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.296311 (E_RNA)
where:
Base-Base interactions energy: -397.756
where: short stacking energy: -182.524
Base-Backbone interact. energy: -0.179
local terms energy: -181.361047
where:
bonds (distance) C4'-P energy: -35.443
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -37.738
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -57.286
Dist. restrs. and SS energy: 7.392 (S_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: 343
Temperature: 1.000000
Total energy: -557.696263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.050546 (E_RNA)
where:
Base-Base interactions energy: -376.718
where: short stacking energy: -164.257
Base-Backbone interact. energy: -0.707
local terms energy: -186.625221
where:
bonds (distance) C4'-P energy: -36.507
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -55.285
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -519.636566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.636566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.893235 (E_RNA)
where:
Base-Base interactions energy: -354.597
where: short stacking energy: -159.427
Base-Backbone interact. energy: -0.530
local terms energy: -171.766632
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -37.984
flat angles P-C4'-P energy: -26.114
tors. eta vs tors. theta energy: -53.802
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -487.655782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.655782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.327345 (E_RNA)
where:
Base-Base interactions energy: -335.493
where: short stacking energy: -140.133
Base-Backbone interact. energy: -0.324
local terms energy: -158.511086
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -31.030
tors. eta vs tors. theta energy: -43.649
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: 6, replica: 10
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -442.268586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.268586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.996458 (E_RNA)
where:
Base-Base interactions energy: -299.824
where: short stacking energy: -133.579
Base-Backbone interact. energy: -0.571
local terms energy: -149.601397
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -369.150864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.150864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.768410 (E_RNA)
where:
Base-Base interactions energy: -231.140
where: short stacking energy: -107.173
Base-Backbone interact. energy: -0.694
local terms energy: -143.934210
where:
bonds (distance) C4'-P energy: -33.044
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -28.911
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: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -381.428296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.760624 (E_RNA)
where:
Base-Base interactions energy: -238.773
where: short stacking energy: -108.339
Base-Backbone interact. energy: -1.266
local terms energy: -148.721350
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -29.593
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -329.015487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.015487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.296043 (E_RNA)
where:
Base-Base interactions energy: -214.676
where: short stacking energy: -100.392
Base-Backbone interact. energy: 1.248
local terms energy: -122.867805
where:
bonds (distance) C4'-P energy: -21.728
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -24.343
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -305.638169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.299510 (E_RNA)
where:
Base-Base interactions energy: -190.698
where: short stacking energy: -88.986
Base-Backbone interact. energy: -0.343
local terms energy: -122.257565
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -17.915
Dist. restrs. and SS energy: 7.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -572.517074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.536866 (E_RNA)
where:
Base-Base interactions energy: -401.721
where: short stacking energy: -174.039
Base-Backbone interact. energy: -0.476
local terms energy: -177.340336
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -38.260
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -54.651
Dist. restrs. and SS energy: 7.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -562.190401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.190401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.751393 (E_RNA)
where:
Base-Base interactions energy: -383.501
where: short stacking energy: -164.805
Base-Backbone interact. energy: -0.472
local terms energy: -185.778394
where:
bonds (distance) C4'-P energy: -36.716
bonds (distance) P-C4' energy: -39.854
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 7.561 (S_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: 344
Temperature: 1.000000
Total energy: -546.906681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.906681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.096681 (E_RNA)
where:
Base-Base interactions energy: -376.584
where: short stacking energy: -166.978
Base-Backbone interact. energy: -0.826
local terms energy: -176.687021
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -54.610
Dist. restrs. and SS energy: 7.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -512.728698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.728698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.826119 (E_RNA)
where:
Base-Base interactions energy: -338.645
where: short stacking energy: -148.092
Base-Backbone interact. energy: -0.052
local terms energy: -181.128792
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -37.923
flat angles C4'-P-C4' energy: -38.391
flat angles P-C4'-P energy: -28.020
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -460.784929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.784929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.052678 (E_RNA)
where:
Base-Base interactions energy: -312.771
where: short stacking energy: -132.030
Base-Backbone interact. energy: -0.244
local terms energy: -155.037156
where:
bonds (distance) C4'-P energy: -33.821
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -38.506
Dist. restrs. and SS energy: 7.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -463.616932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.616932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.420005 (E_RNA)
where:
Base-Base interactions energy: -312.381
where: short stacking energy: -129.957
Base-Backbone interact. energy: 0.501
local terms energy: -158.540091
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -37.158
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -39.674
Dist. restrs. and SS energy: 6.803 (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: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -374.621765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.621765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.644405 (E_RNA)
where:
Base-Base interactions energy: -239.832
where: short stacking energy: -106.498
Base-Backbone interact. energy: 1.497
local terms energy: -143.309704
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -30.830
Dist. restrs. and SS energy: 7.023 (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: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -368.247577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.247577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.777198 (E_RNA)
where:
Base-Base interactions energy: -250.265
where: short stacking energy: -112.296
Base-Backbone interact. energy: -0.862
local terms energy: -124.908197
where:
bonds (distance) C4'-P energy: -31.618
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -9.093
tors. eta vs tors. theta energy: -29.578
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -340.182643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.182643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.176647 (E_RNA)
where:
Base-Base interactions energy: -217.701
where: short stacking energy: -110.837
Base-Backbone interact. energy: -0.355
local terms energy: -129.120298
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -22.914
Dist. restrs. and SS energy: 6.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -283.456965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.905937 (E_RNA)
where:
Base-Base interactions energy: -178.973
where: short stacking energy: -87.800
Base-Backbone interact. energy: 3.665
local terms energy: -113.597399
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -22.032
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -568.566976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.566976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.545166 (E_RNA)
where:
Base-Base interactions energy: -395.883
where: short stacking energy: -175.997
Base-Backbone interact. energy: -0.324
local terms energy: -179.338348
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -57.318
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -558.497348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.497348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.836208 (E_RNA)
where:
Base-Base interactions energy: -377.071
where: short stacking energy: -171.282
Base-Backbone interact. energy: -0.003
local terms energy: -187.762234
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -40.767
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -58.573
Dist. restrs. and SS energy: 6.339 (S_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: -523.387695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.078224 (E_RNA)
where:
Base-Base interactions energy: -352.088
where: short stacking energy: -153.204
Base-Backbone interact. energy: -0.257
local terms energy: -178.291957
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -25.979
tors. eta vs tors. theta energy: -50.931
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -522.382612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.382612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.323213 (E_RNA)
where:
Base-Base interactions energy: -357.841
where: short stacking energy: -148.611
Base-Backbone interact. energy: -0.943
local terms energy: -170.539038
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -53.408
Dist. restrs. and SS energy: 6.941 (S_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: 345
Temperature: 1.100000
Total energy: -452.108171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.887213 (E_RNA)
where:
Base-Base interactions energy: -293.941
where: short stacking energy: -126.131
Base-Backbone interact. energy: -0.903
local terms energy: -163.044053
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -37.775
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 5.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -470.925030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.925030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.096844 (E_RNA)
where:
Base-Base interactions energy: -333.001
where: short stacking energy: -141.390
Base-Backbone interact. energy: -0.237
local terms energy: -144.858113
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -37.448
Dist. restrs. and SS energy: 7.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -360.115361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.930706 (E_RNA)
where:
Base-Base interactions energy: -233.072
where: short stacking energy: -108.062
Base-Backbone interact. energy: 0.120
local terms energy: -133.978112
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -27.612
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -357.569739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.569739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.581876 (E_RNA)
where:
Base-Base interactions energy: -238.137
where: short stacking energy: -106.650
Base-Backbone interact. energy: -0.218
local terms energy: -126.226998
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -28.986
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -363.215092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.916810 (E_RNA)
where:
Base-Base interactions energy: -255.020
where: short stacking energy: -112.665
Base-Backbone interact. energy: -0.092
local terms energy: -116.546465
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -19.439
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -30.259
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -299.725226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.725226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.288429 (E_RNA)
where:
Base-Base interactions energy: -188.968
where: short stacking energy: -93.007
Base-Backbone interact. energy: 0.310
local terms energy: -119.629721
where:
bonds (distance) C4'-P energy: -34.130
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -17.353
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -19.645
Dist. restrs. and SS energy: 8.563 (S_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: 346
Temperature: 0.900000
Total energy: -577.321298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.321298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.045514 (E_RNA)
where:
Base-Base interactions energy: -394.061
where: short stacking energy: -167.690
Base-Backbone interact. energy: -0.072
local terms energy: -189.911820
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -40.405
flat angles C4'-P-C4' energy: -41.335
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -55.274
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -549.014183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.014183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.163976 (E_RNA)
where:
Base-Base interactions energy: -371.070
where: short stacking energy: -158.937
Base-Backbone interact. energy: 2.730
local terms energy: -188.824391
where:
bonds (distance) C4'-P energy: -36.820
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -38.903
flat angles P-C4'-P energy: -29.770
tors. eta vs tors. theta energy: -51.265
Dist. restrs. and SS energy: 8.150 (S_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: 346
Temperature: 1.000000
Total energy: -525.741285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.741285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.562060 (E_RNA)
where:
Base-Base interactions energy: -350.349
where: short stacking energy: -165.756
Base-Backbone interact. energy: -0.419
local terms energy: -181.793469
where:
bonds (distance) C4'-P energy: -37.646
bonds (distance) P-C4' energy: -38.382
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -50.225
Dist. restrs. and SS energy: 6.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -534.126834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.126834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.583435 (E_RNA)
where:
Base-Base interactions energy: -373.219
where: short stacking energy: -158.219
Base-Backbone interact. energy: -0.199
local terms energy: -167.165869
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 6.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -480.389847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.389847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.745692 (E_RNA)
where:
Base-Base interactions energy: -324.546
where: short stacking energy: -128.481
Base-Backbone interact. energy: -0.818
local terms energy: -162.381480
where:
bonds (distance) C4'-P energy: -36.117
bonds (distance) P-C4' energy: -34.592
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -28.607
tors. eta vs tors. theta energy: -36.156
Dist. restrs. and SS energy: 7.356 (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: 7
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -458.679999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.679999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.345237 (E_RNA)
where:
Base-Base interactions energy: -309.634
where: short stacking energy: -136.963
Base-Backbone interact. energy: -0.628
local terms energy: -156.083256
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -38.128
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -45.396
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -367.559574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.617484 (E_RNA)
where:
Base-Base interactions energy: -235.942
where: short stacking energy: -110.201
Base-Backbone interact. energy: -1.024
local terms energy: -137.652039
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -26.323
Dist. restrs. and SS energy: 7.058 (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: 3
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -326.276820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.276820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.490802 (E_RNA)
where:
Base-Base interactions energy: -202.361
where: short stacking energy: -100.239
Base-Backbone interact. energy: -2.220
local terms energy: -128.909784
where:
bonds (distance) C4'-P energy: -26.080
bonds (distance) P-C4' energy: -31.583
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 7.214 (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: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -316.940589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.940589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.163515 (E_RNA)
where:
Base-Base interactions energy: -195.665
where: short stacking energy: -83.488
Base-Backbone interact. energy: -0.524
local terms energy: -127.975305
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -16.984
tors. eta vs tors. theta energy: -18.336
Dist. restrs. and SS energy: 7.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -333.962904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.273165 (E_RNA)
where:
Base-Base interactions energy: -206.489
where: short stacking energy: -89.974
Base-Backbone interact. energy: -1.640
local terms energy: -133.144150
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -24.966
Dist. restrs. and SS energy: 7.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -565.810296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.569502 (E_RNA)
where:
Base-Base interactions energy: -388.317
where: short stacking energy: -172.223
Base-Backbone interact. energy: -0.068
local terms energy: -184.183832
where:
bonds (distance) C4'-P energy: -38.143
bonds (distance) P-C4' energy: -32.314
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -56.095
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -558.677014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.137752 (E_RNA)
where:
Base-Base interactions energy: -371.840
where: short stacking energy: -171.684
Base-Backbone interact. energy: -0.748
local terms energy: -192.549870
where:
bonds (distance) C4'-P energy: -34.366
bonds (distance) P-C4' energy: -34.639
flat angles C4'-P-C4' energy: -41.370
flat angles P-C4'-P energy: -24.653
tors. eta vs tors. theta energy: -57.522
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -523.849764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.849764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.073734 (E_RNA)
where:
Base-Base interactions energy: -360.106
where: short stacking energy: -150.250
Base-Backbone interact. energy: -0.140
local terms energy: -170.827910
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -34.844
flat angles C4'-P-C4' energy: -39.926
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -45.791
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -520.979074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.985403 (E_RNA)
where:
Base-Base interactions energy: -349.073
where: short stacking energy: -150.524
Base-Backbone interact. energy: -0.313
local terms energy: -178.599867
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -37.800
flat angles C4'-P-C4' energy: -38.113
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 7.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -480.322535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.322535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.412708 (E_RNA)
where:
Base-Base interactions energy: -327.823
where: short stacking energy: -150.541
Base-Backbone interact. energy: -0.693
local terms energy: -158.896760
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 7.090 (S_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: 347
Temperature: 1.150000
Total energy: -437.306904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.306904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.521604 (E_RNA)
where:
Base-Base interactions energy: -300.394
where: short stacking energy: -118.299
Base-Backbone interact. energy: -0.771
local terms energy: -142.356302
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -383.630514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.630514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.880437 (E_RNA)
where:
Base-Base interactions energy: -248.290
where: short stacking energy: -111.058
Base-Backbone interact. energy: 0.505
local terms energy: -142.095760
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -28.680
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -331.042420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.096963 (E_RNA)
where:
Base-Base interactions energy: -209.616
where: short stacking energy: -97.628
Base-Backbone interact. energy: -0.732
local terms energy: -126.749244
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -22.747
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -289.010937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.010937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.773597 (E_RNA)
where:
Base-Base interactions energy: -174.248
where: short stacking energy: -88.238
Base-Backbone interact. energy: -0.417
local terms energy: -124.108831
where:
bonds (distance) C4'-P energy: -21.331
bonds (distance) P-C4' energy: -34.097
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -22.522
Dist. restrs. and SS energy: 9.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -339.140214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.140214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.961148 (E_RNA)
where:
Base-Base interactions energy: -222.181
where: short stacking energy: -97.917
Base-Backbone interact. energy: -0.225
local terms energy: -123.305690
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -23.354
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -569.326488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.913434 (E_RNA)
where:
Base-Base interactions energy: -377.208
where: short stacking energy: -168.333
Base-Backbone interact. energy: -1.753
local terms energy: -196.952527
where:
bonds (distance) C4'-P energy: -32.600
bonds (distance) P-C4' energy: -36.878
flat angles C4'-P-C4' energy: -42.927
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -56.982
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -578.260187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.271710 (E_RNA)
where:
Base-Base interactions energy: -393.762
where: short stacking energy: -184.795
Base-Backbone interact. energy: -0.030
local terms energy: -190.688123
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -39.269
flat angles C4'-P-C4' energy: -35.142
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -57.567
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -533.382079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.054147 (E_RNA)
where:
Base-Base interactions energy: -366.588
where: short stacking energy: -165.008
Base-Backbone interact. energy: -0.030
local terms energy: -172.436135
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -53.140
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -514.710590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.710590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.713908 (E_RNA)
where:
Base-Base interactions energy: -354.367
where: short stacking energy: -150.594
Base-Backbone interact. energy: -0.170
local terms energy: -166.177466
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -35.780
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -44.284
Dist. restrs. and SS energy: 6.003 (S_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: 348
Temperature: 1.100000
Total energy: -501.217721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.415771 (E_RNA)
where:
Base-Base interactions energy: -338.110
where: short stacking energy: -159.022
Base-Backbone interact. energy: -0.328
local terms energy: -169.241685
where:
bonds (distance) C4'-P energy: -36.080
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -449.758235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.758235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.369543 (E_RNA)
where:
Base-Base interactions energy: -305.837
where: short stacking energy: -142.497
Base-Backbone interact. energy: -0.847
local terms energy: -149.686464
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -38.157
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -359.293253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.293253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.412347 (E_RNA)
where:
Base-Base interactions energy: -223.101
where: short stacking energy: -102.985
Base-Backbone interact. energy: 0.282
local terms energy: -143.593584
where:
bonds (distance) C4'-P energy: -35.598
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -28.513
Dist. restrs. and SS energy: 7.119 (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: 4
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -329.857795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.857795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.905904 (E_RNA)
where:
Base-Base interactions energy: -193.304
where: short stacking energy: -104.461
Base-Backbone interact. energy: 1.720
local terms energy: -146.322553
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -38.301
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -32.983
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -359.340304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.340304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.936956 (E_RNA)
where:
Base-Base interactions energy: -226.813
where: short stacking energy: -106.471
Base-Backbone interact. energy: -0.405
local terms energy: -138.719200
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 6.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -277.869510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.272187 (E_RNA)
where:
Base-Base interactions energy: -157.147
where: short stacking energy: -73.911
Base-Backbone interact. energy: -0.086
local terms energy: -129.038593
where:
bonds (distance) C4'-P energy: -31.544
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -18.288
Dist. restrs. and SS energy: 8.403 (S_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: 349
Temperature: 0.900000
Total energy: -566.050652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.050652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.380255 (E_RNA)
where:
Base-Base interactions energy: -389.698
where: short stacking energy: -176.678
Base-Backbone interact. energy: -0.400
local terms energy: -182.282892
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -35.507
flat angles C4'-P-C4' energy: -40.800
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -57.098
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -569.940131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.940131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.468084 (E_RNA)
where:
Base-Base interactions energy: -386.843
where: short stacking energy: -159.478
Base-Backbone interact. energy: -0.896
local terms energy: -188.728970
where:
bonds (distance) C4'-P energy: -32.048
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -36.873
flat angles P-C4'-P energy: -27.283
tors. eta vs tors. theta energy: -57.706
Dist. restrs. and SS energy: 6.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -521.490411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.490411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.049522 (E_RNA)
where:
Base-Base interactions energy: -364.079
where: short stacking energy: -160.700
Base-Backbone interact. energy: -0.329
local terms energy: -163.641046
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 6.559 (S_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: 349
Temperature: 1.050000
Total energy: -497.287825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.287825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.774799 (E_RNA)
where:
Base-Base interactions energy: -340.671
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.184
local terms energy: -163.920037
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -41.408
Dist. restrs. and SS energy: 7.487 (S_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: 349
Temperature: 1.100000
Total energy: -485.229446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.229446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.226524 (E_RNA)
where:
Base-Base interactions energy: -326.974
where: short stacking energy: -146.015
Base-Backbone interact. energy: -0.160
local terms energy: -165.093019
where:
bonds (distance) C4'-P energy: -34.403
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 6.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -458.948573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.290484 (E_RNA)
where:
Base-Base interactions energy: -304.813
where: short stacking energy: -123.029
Base-Backbone interact. energy: -0.599
local terms energy: -159.878373
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -40.491
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -382.274253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.274253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.419418 (E_RNA)
where:
Base-Base interactions energy: -266.123
where: short stacking energy: -111.782
Base-Backbone interact. energy: 0.181
local terms energy: -123.477104
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -33.000
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -350.997590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.997590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.061559 (E_RNA)
where:
Base-Base interactions energy: -228.632
where: short stacking energy: -112.400
Base-Backbone interact. energy: -0.827
local terms energy: -128.602017
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -23.963
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -368.881868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.342741 (E_RNA)
where:
Base-Base interactions energy: -251.180
where: short stacking energy: -109.803
Base-Backbone interact. energy: -0.277
local terms energy: -123.885697
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -29.121
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -302.617794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.617794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.052469 (E_RNA)
where:
Base-Base interactions energy: -191.393
where: short stacking energy: -91.685
Base-Backbone interact. energy: -0.554
local terms energy: -118.105929
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -21.615
Dist. restrs. and SS energy: 7.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -572.109254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.109254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.955763 (E_RNA)
where:
Base-Base interactions energy: -392.312
where: short stacking energy: -171.259
Base-Backbone interact. energy: -0.121
local terms energy: -186.522897
where:
bonds (distance) C4'-P energy: -34.173
bonds (distance) P-C4' energy: -31.926
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -27.779
tors. eta vs tors. theta energy: -55.366
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -551.768423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.768423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.326427 (E_RNA)
where:
Base-Base interactions energy: -382.519
where: short stacking energy: -161.651
Base-Backbone interact. energy: -0.350
local terms energy: -175.457854
where:
bonds (distance) C4'-P energy: -31.704
bonds (distance) P-C4' energy: -35.078
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 6.558 (S_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: 350
Temperature: 1.000000
Total energy: -529.408158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.408158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.480170 (E_RNA)
where:
Base-Base interactions energy: -367.654
where: short stacking energy: -168.509
Base-Backbone interact. energy: 1.876
local terms energy: -170.701930
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 7.072 (S_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: 350
Temperature: 1.050000
Total energy: -493.411035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.411035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.826598 (E_RNA)
where:
Base-Base interactions energy: -342.010
where: short stacking energy: -155.336
Base-Backbone interact. energy: -0.334
local terms energy: -158.482318
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -31.209
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -488.163105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.163105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.638925 (E_RNA)
where:
Base-Base interactions energy: -336.062
where: short stacking energy: -137.724
Base-Backbone interact. energy: 0.361
local terms energy: -158.937721
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -37.428
Dist. restrs. and SS energy: 6.476 (S_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: 350
Temperature: 1.150000
Total energy: -448.914953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.914953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.886196 (E_RNA)
where:
Base-Base interactions energy: -305.249
where: short stacking energy: -126.626
Base-Backbone interact. energy: -0.249
local terms energy: -149.472431
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -25.601
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -382.988421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.988421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.392000 (E_RNA)
where:
Base-Base interactions energy: -256.423
where: short stacking energy: -104.459
Base-Backbone interact. energy: 0.051
local terms energy: -133.020014
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -33.813
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -312.220506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.012931 (E_RNA)
where:
Base-Base interactions energy: -198.909
where: short stacking energy: -93.681
Base-Backbone interact. energy: -0.202
local terms energy: -119.902351
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -21.689
Dist. restrs. and SS energy: 6.792 (S_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: 350
Temperature: 1.300000
Total energy: -311.577134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.577134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.606553 (E_RNA)
where:
Base-Base interactions energy: -191.814
where: short stacking energy: -82.542
Base-Backbone interact. energy: -0.232
local terms energy: -127.559990
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -20.770
Dist. restrs. and SS energy: 8.029 (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: 8
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -357.297840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.297840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.737485 (E_RNA)
where:
Base-Base interactions energy: -242.611
where: short stacking energy: -95.310
Base-Backbone interact. energy: -0.159
local terms energy: -119.966792
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -19.819
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -576.276382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.970095 (E_RNA)
where:
Base-Base interactions energy: -405.662
where: short stacking energy: -171.429
Base-Backbone interact. energy: -0.068
local terms energy: -177.240386
where:
bonds (distance) C4'-P energy: -33.029
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -29.708
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 6.694 (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: 5
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -538.240677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.131061 (E_RNA)
where:
Base-Base interactions energy: -369.195
where: short stacking energy: -161.773
Base-Backbone interact. energy: -0.913
local terms energy: -175.022711
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -51.185
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -550.835734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.835734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.686338 (E_RNA)
where:
Base-Base interactions energy: -365.792
where: short stacking energy: -156.462
Base-Backbone interact. energy: -0.007
local terms energy: -191.887241
where:
bonds (distance) C4'-P energy: -38.891
bonds (distance) P-C4' energy: -38.475
flat angles C4'-P-C4' energy: -37.080
flat angles P-C4'-P energy: -26.928
tors. eta vs tors. theta energy: -50.513
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -520.033374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.782172 (E_RNA)
where:
Base-Base interactions energy: -358.231
where: short stacking energy: -155.596
Base-Backbone interact. energy: -0.300
local terms energy: -168.250794
where:
bonds (distance) C4'-P energy: -33.795
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -50.118
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -510.733464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.733464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.919986 (E_RNA)
where:
Base-Base interactions energy: -347.279
where: short stacking energy: -155.034
Base-Backbone interact. energy: -0.623
local terms energy: -169.017645
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: -51.014
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -434.740688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.259442 (E_RNA)
where:
Base-Base interactions energy: -290.771
where: short stacking energy: -119.366
Base-Backbone interact. energy: -0.186
local terms energy: -149.302081
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -32.976
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -402.125178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.125178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.462894 (E_RNA)
where:
Base-Base interactions energy: -255.762
where: short stacking energy: -126.856
Base-Backbone interact. energy: -0.151
local terms energy: -152.550264
where:
bonds (distance) C4'-P energy: -32.563
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -37.326
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -314.131927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.131927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.049198 (E_RNA)
where:
Base-Base interactions energy: -189.102
where: short stacking energy: -102.243
Base-Backbone interact. energy: -0.321
local terms energy: -130.625933
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -25.289
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -337.733387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.733387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.661525 (E_RNA)
where:
Base-Base interactions energy: -215.295
where: short stacking energy: -89.123
Base-Backbone interact. energy: 0.130
local terms energy: -129.495854
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -20.856
Dist. restrs. and SS energy: 6.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -359.378476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.016651 (E_RNA)
where:
Base-Base interactions energy: -238.196
where: short stacking energy: -101.787
Base-Backbone interact. energy: 0.711
local terms energy: -128.531535
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -35.916
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -26.677
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -562.281086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.281086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.255470 (E_RNA)
where:
Base-Base interactions energy: -376.315
where: short stacking energy: -181.306
Base-Backbone interact. energy: -0.137
local terms energy: -191.851071
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -39.255
flat angles C4'-P-C4' energy: -39.448
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -56.688
Dist. restrs. and SS energy: 5.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -559.086037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.914771 (E_RNA)
where:
Base-Base interactions energy: -382.718
where: short stacking energy: -157.325
Base-Backbone interact. energy: 0.492
local terms energy: -183.688210
where:
bonds (distance) C4'-P energy: -31.776
bonds (distance) P-C4' energy: -37.050
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -29.113
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -552.723065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.723065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.566346 (E_RNA)
where:
Base-Base interactions energy: -386.372
where: short stacking energy: -172.490
Base-Backbone interact. energy: -0.070
local terms energy: -173.124456
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -34.981
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -56.579
Dist. restrs. and SS energy: 6.843 (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: 7
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -500.765819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.765819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.837810 (E_RNA)
where:
Base-Base interactions energy: -355.945
where: short stacking energy: -135.148
Base-Backbone interact. energy: -0.355
local terms energy: -152.538041
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -35.790
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -41.324
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -495.405581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.405581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.671450 (E_RNA)
where:
Base-Base interactions energy: -331.795
where: short stacking energy: -153.652
Base-Backbone interact. energy: -0.170
local terms energy: -169.706686
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -37.737
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -433.195014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.195014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.663563 (E_RNA)
where:
Base-Base interactions energy: -290.199
where: short stacking energy: -125.440
Base-Backbone interact. energy: -0.477
local terms energy: -149.987067
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -36.821
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -36.926
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -338.656582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.656582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.889273 (E_RNA)
where:
Base-Base interactions energy: -215.453
where: short stacking energy: -91.808
Base-Backbone interact. energy: -0.808
local terms energy: -128.628521
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -21.204
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -379.874917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.874917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.273901 (E_RNA)
where:
Base-Base interactions energy: -257.024
where: short stacking energy: -106.716
Base-Backbone interact. energy: -0.726
local terms energy: -129.524241
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -31.090
Dist. restrs. and SS energy: 7.399 (S_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: 352
Temperature: 1.300000
Total energy: -401.549835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.549835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.583174 (E_RNA)
where:
Base-Base interactions energy: -270.024
where: short stacking energy: -120.686
Base-Backbone interact. energy: -0.236
local terms energy: -137.323613
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -33.408
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -283.919962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.484037 (E_RNA)
where:
Base-Base interactions energy: -169.389
where: short stacking energy: -74.421
Base-Backbone interact. energy: 0.417
local terms energy: -122.511620
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -18.998
Dist. restrs. and SS energy: 7.564 (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: 9
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -575.668876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.668876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.083237 (E_RNA)
where:
Base-Base interactions energy: -399.522
where: short stacking energy: -173.396
Base-Backbone interact. energy: -0.004
local terms energy: -182.556737
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -35.222
flat angles C4'-P-C4' energy: -37.592
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -56.552
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -569.631253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.631253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.313912 (E_RNA)
where:
Base-Base interactions energy: -386.976
where: short stacking energy: -177.361
Base-Backbone interact. energy: 0.475
local terms energy: -189.812909
where:
bonds (distance) C4'-P energy: -35.636
bonds (distance) P-C4' energy: -33.277
flat angles C4'-P-C4' energy: -36.471
flat angles P-C4'-P energy: -26.435
tors. eta vs tors. theta energy: -57.995
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -557.478782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.206876 (E_RNA)
where:
Base-Base interactions energy: -394.705
where: short stacking energy: -164.956
Base-Backbone interact. energy: 2.644
local terms energy: -173.145607
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -38.308
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -50.391
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -495.163527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.163527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.435559 (E_RNA)
where:
Base-Base interactions energy: -348.223
where: short stacking energy: -144.471
Base-Backbone interact. energy: -0.727
local terms energy: -152.486030
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -35.573
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -41.197
Dist. restrs. and SS energy: 6.272 (S_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: 353
Temperature: 1.100000
Total energy: -478.585560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.585560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.503586 (E_RNA)
where:
Base-Base interactions energy: -317.655
where: short stacking energy: -129.645
Base-Backbone interact. energy: -0.756
local terms energy: -167.092435
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -36.100
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -42.343
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -475.214383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.214383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.098133 (E_RNA)
where:
Base-Base interactions energy: -332.220
where: short stacking energy: -136.100
Base-Backbone interact. energy: 0.888
local terms energy: -154.245451
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -27.907
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -369.715980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.715980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.635810 (E_RNA)
where:
Base-Base interactions energy: -237.292
where: short stacking energy: -123.153
Base-Backbone interact. energy: -0.703
local terms energy: -137.641506
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -23.879
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -30.153
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -406.941415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.941415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.490292 (E_RNA)
where:
Base-Base interactions energy: -289.013
where: short stacking energy: -129.916
Base-Backbone interact. energy: -0.172
local terms energy: -124.306216
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -24.445
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -40.280
Dist. restrs. and SS energy: 6.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -376.498143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.101562 (E_RNA)
where:
Base-Base interactions energy: -249.811
where: short stacking energy: -117.337
Base-Backbone interact. energy: -0.070
local terms energy: -133.220163
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -20.858
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -33.571
Dist. restrs. and SS energy: 6.603 (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: 4
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -279.249616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.324709 (E_RNA)
where:
Base-Base interactions energy: -170.790
where: short stacking energy: -75.017
Base-Backbone interact. energy: 3.180
local terms energy: -117.714118
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 6.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -575.374001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.526813 (E_RNA)
where:
Base-Base interactions energy: -398.635
where: short stacking energy: -180.557
Base-Backbone interact. energy: -0.050
local terms energy: -182.842007
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -36.829
flat angles C4'-P-C4' energy: -38.567
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -55.130
Dist. restrs. and SS energy: 6.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -568.735335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.739954 (E_RNA)
where:
Base-Base interactions energy: -386.190
where: short stacking energy: -168.856
Base-Backbone interact. energy: -0.023
local terms energy: -190.526890
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -30.568
tors. eta vs tors. theta energy: -58.108
Dist. restrs. and SS energy: 8.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -532.985310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.985310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.775541 (E_RNA)
where:
Base-Base interactions energy: -357.615
where: short stacking energy: -155.758
Base-Backbone interact. energy: 0.026
local terms energy: -183.185949
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -41.414
flat angles P-C4'-P energy: -24.560
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 7.790 (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: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -501.422882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.422882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.038045 (E_RNA)
where:
Base-Base interactions energy: -344.327
where: short stacking energy: -147.187
Base-Backbone interact. energy: -0.059
local terms energy: -163.651330
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -35.769
flat angles C4'-P-C4' energy: -32.780
flat angles P-C4'-P energy: -26.859
tors. eta vs tors. theta energy: -40.981
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -456.322304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.322304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.674063 (E_RNA)
where:
Base-Base interactions energy: -302.986
where: short stacking energy: -138.284
Base-Backbone interact. energy: -0.996
local terms energy: -158.691931
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -34.836
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -41.414
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -448.362580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.362580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.828956 (E_RNA)
where:
Base-Base interactions energy: -308.611
where: short stacking energy: -134.030
Base-Backbone interact. energy: -0.564
local terms energy: -146.653712
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -39.169
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: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -418.672522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.672522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.515082 (E_RNA)
where:
Base-Base interactions energy: -286.343
where: short stacking energy: -123.526
Base-Backbone interact. energy: -0.727
local terms energy: -137.444504
where:
bonds (distance) C4'-P energy: -18.311
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -36.771
Dist. restrs. and SS energy: 5.843 (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: 3
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -336.694821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.694821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.927786 (E_RNA)
where:
Base-Base interactions energy: -222.655
where: short stacking energy: -101.658
Base-Backbone interact. energy: -0.917
local terms energy: -119.356087
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -20.113
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -370.771289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.771289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.037974 (E_RNA)
where:
Base-Base interactions energy: -249.201
where: short stacking energy: -105.863
Base-Backbone interact. energy: 1.586
local terms energy: -129.422525
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -37.036
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -30.680
Dist. restrs. and SS energy: 6.267 (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: 354
Temperature: 1.350000
Total energy: -272.803454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.088390 (E_RNA)
where:
Base-Base interactions energy: -165.754
where: short stacking energy: -65.936
Base-Backbone interact. energy: -0.032
local terms energy: -116.302928
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -14.427
Dist. restrs. and SS energy: 9.285 (S_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: 355
Temperature: 0.900000
Total energy: -578.489497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.667020 (E_RNA)
where:
Base-Base interactions energy: -384.099
where: short stacking energy: -169.899
Base-Backbone interact. energy: -0.021
local terms energy: -200.546915
where:
bonds (distance) C4'-P energy: -38.597
bonds (distance) P-C4' energy: -37.600
flat angles C4'-P-C4' energy: -39.666
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -58.970
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -567.265188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.037491 (E_RNA)
where:
Base-Base interactions energy: -394.525
where: short stacking energy: -166.263
Base-Backbone interact. energy: 0.100
local terms energy: -179.955425
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -35.444
flat angles P-C4'-P energy: -29.684
tors. eta vs tors. theta energy: -57.932
Dist. restrs. and SS energy: 6.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -531.024102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.186568 (E_RNA)
where:
Base-Base interactions energy: -352.672
where: short stacking energy: -163.601
Base-Backbone interact. energy: -0.324
local terms energy: -184.191002
where:
bonds (distance) C4'-P energy: -36.096
bonds (distance) P-C4' energy: -35.329
flat angles C4'-P-C4' energy: -37.679
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -491.577955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.577955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.652147 (E_RNA)
where:
Base-Base interactions energy: -332.994
where: short stacking energy: -144.215
Base-Backbone interact. energy: -0.704
local terms energy: -163.954317
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -43.283
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -473.848717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.470811 (E_RNA)
where:
Base-Base interactions energy: -331.417
where: short stacking energy: -141.165
Base-Backbone interact. energy: -0.284
local terms energy: -148.769775
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -35.133
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -38.919
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -456.254429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.254429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.696223 (E_RNA)
where:
Base-Base interactions energy: -315.480
where: short stacking energy: -135.007
Base-Backbone interact. energy: -0.185
local terms energy: -148.031395
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -36.991
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 7.442 (S_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: 355
Temperature: 1.200000
Total energy: -368.562608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.511445 (E_RNA)
where:
Base-Base interactions energy: -238.188
where: short stacking energy: -108.340
Base-Backbone interact. energy: -0.423
local terms energy: -137.899906
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -38.854
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -29.197
Dist. restrs. and SS energy: 7.949 (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: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -400.433096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.433096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.209060 (E_RNA)
where:
Base-Base interactions energy: -261.097
where: short stacking energy: -122.032
Base-Backbone interact. energy: 0.076
local terms energy: -147.188113
where:
bonds (distance) C4'-P energy: -31.880
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -30.480
Dist. restrs. and SS energy: 7.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -346.165477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.165477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.034125 (E_RNA)
where:
Base-Base interactions energy: -221.654
where: short stacking energy: -98.931
Base-Backbone interact. energy: -0.266
local terms energy: -131.113939
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -20.990
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -27.505
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -247.060935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.718476 (E_RNA)
where:
Base-Base interactions energy: -154.076
where: short stacking energy: -63.566
Base-Backbone interact. energy: 0.201
local terms energy: -99.843899
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -11.401
Dist. restrs. and SS energy: 6.658 (S_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: 356
Temperature: 0.900000
Total energy: -593.559951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.824937 (E_RNA)
where:
Base-Base interactions energy: -402.892
where: short stacking energy: -179.415
Base-Backbone interact. energy: -0.001
local terms energy: -196.931614
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -40.992
flat angles C4'-P-C4' energy: -39.118
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -58.619
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -564.602139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.602139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.783711 (E_RNA)
where:
Base-Base interactions energy: -396.564
where: short stacking energy: -179.870
Base-Backbone interact. energy: -0.096
local terms energy: -174.123043
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -40.144
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -54.754
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -539.185384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.617970 (E_RNA)
where:
Base-Base interactions energy: -347.706
where: short stacking energy: -151.119
Base-Backbone interact. energy: 4.157
local terms energy: -202.069535
where:
bonds (distance) C4'-P energy: -38.680
bonds (distance) P-C4' energy: -42.452
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -29.962
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 6.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -493.516048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.516048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.594427 (E_RNA)
where:
Base-Base interactions energy: -349.015
where: short stacking energy: -154.025
Base-Backbone interact. energy: -0.447
local terms energy: -151.133369
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -33.323
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -40.403
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -515.536093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.073312 (E_RNA)
where:
Base-Base interactions energy: -356.156
where: short stacking energy: -154.662
Base-Backbone interact. energy: -0.062
local terms energy: -167.260782
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -29.020
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -411.852431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.852431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.554011 (E_RNA)
where:
Base-Base interactions energy: -279.846
where: short stacking energy: -104.625
Base-Backbone interact. energy: -0.783
local terms energy: -138.924515
where:
bonds (distance) C4'-P energy: -32.670
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -20.824
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -374.565882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.565882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.834893 (E_RNA)
where:
Base-Base interactions energy: -249.760
where: short stacking energy: -99.875
Base-Backbone interact. energy: -1.377
local terms energy: -130.697472
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -20.805
Dist. restrs. and SS energy: 7.269 (S_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: 356
Temperature: 1.250000
Total energy: -351.883591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.714918 (E_RNA)
where:
Base-Base interactions energy: -230.644
where: short stacking energy: -103.220
Base-Backbone interact. energy: 0.090
local terms energy: -130.161319
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -23.126
Dist. restrs. and SS energy: 8.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -277.822145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.822145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.008719 (E_RNA)
where:
Base-Base interactions energy: -171.924
where: short stacking energy: -74.487
Base-Backbone interact. energy: -0.739
local terms energy: -116.345176
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -11.652
Dist. restrs. and SS energy: 11.187 (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: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -310.502232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.502232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.174300 (E_RNA)
where:
Base-Base interactions energy: -197.495
where: short stacking energy: -90.517
Base-Backbone interact. energy: 1.308
local terms energy: -122.098952
where:
bonds (distance) C4'-P energy: -30.302
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -22.036
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -18.759
Dist. restrs. and SS energy: 7.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -593.311222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.697092 (E_RNA)
where:
Base-Base interactions energy: -422.496
where: short stacking energy: -184.213
Base-Backbone interact. energy: -0.964
local terms energy: -176.642632
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -38.611
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -56.101
Dist. restrs. and SS energy: 6.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -544.555245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.555245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.464598 (E_RNA)
where:
Base-Base interactions energy: -373.885
where: short stacking energy: -166.932
Base-Backbone interact. energy: -0.485
local terms energy: -176.094462
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -51.947
Dist. restrs. and SS energy: 5.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -549.050631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.050631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.954370 (E_RNA)
where:
Base-Base interactions energy: -387.475
where: short stacking energy: -162.775
Base-Backbone interact. energy: -0.561
local terms energy: -167.918861
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -38.085
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -48.065
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -520.742903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.684620 (E_RNA)
where:
Base-Base interactions energy: -352.517
where: short stacking energy: -147.461
Base-Backbone interact. energy: -0.187
local terms energy: -174.980378
where:
bonds (distance) C4'-P energy: -31.774
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -55.456
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -486.622867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.622867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.113745 (E_RNA)
where:
Base-Base interactions energy: -332.509
where: short stacking energy: -149.815
Base-Backbone interact. energy: -0.288
local terms energy: -161.317384
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -42.502
Dist. restrs. and SS energy: 7.491 (S_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: 357
Temperature: 1.150000
Total energy: -418.002696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.002696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.440641 (E_RNA)
where:
Base-Base interactions energy: -294.037
where: short stacking energy: -131.800
Base-Backbone interact. energy: -0.158
local terms energy: -130.245632
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -37.861
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -441.217099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.217099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.995749 (E_RNA)
where:
Base-Base interactions energy: -288.331
where: short stacking energy: -111.874
Base-Backbone interact. energy: -0.884
local terms energy: -159.781181
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -38.607
flat angles C4'-P-C4' energy: -34.117
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -31.939
Dist. restrs. and SS energy: 7.779 (S_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: 357
Temperature: 1.250000
Total energy: -307.549462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.443237 (E_RNA)
where:
Base-Base interactions energy: -193.206
where: short stacking energy: -83.184
Base-Backbone interact. energy: -2.730
local terms energy: -121.507167
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -34.720
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -16.719
Dist. restrs. and SS energy: 9.894 (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: 357
Temperature: 1.300000
Total energy: -323.970150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.094282 (E_RNA)
where:
Base-Base interactions energy: -206.134
where: short stacking energy: -91.188
Base-Backbone interact. energy: -0.341
local terms energy: -124.619212
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -36.802
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -17.022
Dist. restrs. and SS energy: 7.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -307.551674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.912101 (E_RNA)
where:
Base-Base interactions energy: -201.378
where: short stacking energy: -101.770
Base-Backbone interact. energy: -0.417
local terms energy: -113.117382
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -19.375
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -24.490
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: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -550.625948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.625948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.198468 (E_RNA)
where:
Base-Base interactions energy: -377.318
where: short stacking energy: -165.234
Base-Backbone interact. energy: -0.167
local terms energy: -180.713596
where:
bonds (distance) C4'-P energy: -35.704
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -38.345
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 7.573 (S_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: 358
Temperature: 0.950000
Total energy: -569.704949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.704949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.510032 (E_RNA)
where:
Base-Base interactions energy: -396.506
where: short stacking energy: -183.734
Base-Backbone interact. energy: -0.012
local terms energy: -179.423880
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -39.359
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -54.490
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -535.146148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.146148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.968168 (E_RNA)
where:
Base-Base interactions energy: -373.682
where: short stacking energy: -165.398
Base-Backbone interact. energy: -0.377
local terms energy: -167.908898
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -55.382
Dist. restrs. and SS energy: 6.822 (S_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: -549.589700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.589700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.461730 (E_RNA)
where:
Base-Base interactions energy: -387.467
where: short stacking energy: -170.751
Base-Backbone interact. energy: 1.204
local terms energy: -170.199048
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -40.305
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -52.433
Dist. restrs. and SS energy: 6.872 (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: 7
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -489.010881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.010881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.665248 (E_RNA)
where:
Base-Base interactions energy: -336.852
where: short stacking energy: -141.463
Base-Backbone interact. energy: -0.479
local terms energy: -159.333772
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -31.168
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -42.628
Dist. restrs. and SS energy: 7.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -411.179488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.179488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.543716 (E_RNA)
where:
Base-Base interactions energy: -277.847
where: short stacking energy: -125.278
Base-Backbone interact. energy: -0.858
local terms energy: -138.838715
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -29.827
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -415.315880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.315880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.865053 (E_RNA)
where:
Base-Base interactions energy: -275.124
where: short stacking energy: -125.649
Base-Backbone interact. energy: -0.371
local terms energy: -145.370145
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -36.710
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -36.528
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -349.450093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.450093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.926983 (E_RNA)
where:
Base-Base interactions energy: -234.525
where: short stacking energy: -96.774
Base-Backbone interact. energy: 2.090
local terms energy: -129.491449
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -25.922
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 12.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -293.515723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.859449 (E_RNA)
where:
Base-Base interactions energy: -177.738
where: short stacking energy: -80.371
Base-Backbone interact. energy: -1.072
local terms energy: -124.049302
where:
bonds (distance) C4'-P energy: -29.491
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -14.379
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -251.507752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.507752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.802563 (E_RNA)
where:
Base-Base interactions energy: -163.251
where: short stacking energy: -82.124
Base-Backbone interact. energy: -0.831
local terms energy: -95.720997
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -23.509
flat angles C4'-P-C4' energy: -22.240
flat angles P-C4'-P energy: -17.205
tors. eta vs tors. theta energy: -12.996
Dist. restrs. and SS energy: 8.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -555.248086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.248086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.552274 (E_RNA)
where:
Base-Base interactions energy: -371.785
where: short stacking energy: -161.043
Base-Backbone interact. energy: -0.529
local terms energy: -190.237918
where:
bonds (distance) C4'-P energy: -34.960
bonds (distance) P-C4' energy: -32.378
flat angles C4'-P-C4' energy: -38.926
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -54.795
Dist. restrs. and SS energy: 7.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -570.775426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.775426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.177402 (E_RNA)
where:
Base-Base interactions energy: -393.940
where: short stacking energy: -181.296
Base-Backbone interact. energy: -0.732
local terms energy: -182.908752
where:
bonds (distance) C4'-P energy: -34.030
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -28.818
tors. eta vs tors. theta energy: -54.692
Dist. restrs. and SS energy: 6.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -527.357573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.357573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.564445 (E_RNA)
where:
Base-Base interactions energy: -361.838
where: short stacking energy: -171.205
Base-Backbone interact. energy: -0.518
local terms energy: -173.195239
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -38.070
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -55.481
Dist. restrs. and SS energy: 7.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -502.291956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.291956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.610661 (E_RNA)
where:
Base-Base interactions energy: -336.691
where: short stacking energy: -142.794
Base-Backbone interact. energy: -0.555
local terms energy: -172.364582
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -37.653
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 7.319 (S_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: 359
Temperature: 1.100000
Total energy: -552.268345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.268345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.772972 (E_RNA)
where:
Base-Base interactions energy: -388.040
where: short stacking energy: -171.153
Base-Backbone interact. energy: -0.300
local terms energy: -171.432550
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -53.576
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -426.103427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.352054 (E_RNA)
where:
Base-Base interactions energy: -288.525
where: short stacking energy: -125.267
Base-Backbone interact. energy: 3.326
local terms energy: -148.153462
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -36.862
Dist. restrs. and SS energy: 7.249 (S_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: 359
Temperature: 1.200000
Total energy: -405.953097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.274988 (E_RNA)
where:
Base-Base interactions energy: -277.775
where: short stacking energy: -127.321
Base-Backbone interact. energy: -0.921
local terms energy: -132.579728
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -340.608004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.608004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.975582 (E_RNA)
where:
Base-Base interactions energy: -240.609
where: short stacking energy: -91.362
Base-Backbone interact. energy: 2.767
local terms energy: -113.133352
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -14.908
Dist. restrs. and SS energy: 10.368 (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: 3
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -309.107158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.202207 (E_RNA)
where:
Base-Base interactions energy: -210.021
where: short stacking energy: -92.646
Base-Backbone interact. energy: -0.008
local terms energy: -104.173613
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -22.937
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 5.095 (S_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: 359
Temperature: 1.350000
Total energy: -254.559287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.559287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.822905 (E_RNA)
where:
Base-Base interactions energy: -147.031
where: short stacking energy: -66.597
Base-Backbone interact. energy: -1.832
local terms energy: -112.959715
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -10.434
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -580.452162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.452162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.289570 (E_RNA)
where:
Base-Base interactions energy: -394.351
where: short stacking energy: -172.130
Base-Backbone interact. energy: -0.583
local terms energy: -192.355705
where:
bonds (distance) C4'-P energy: -31.926
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -31.207
tors. eta vs tors. theta energy: -60.733
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -533.410252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.410252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.684159 (E_RNA)
where:
Base-Base interactions energy: -358.518
where: short stacking energy: -164.277
Base-Backbone interact. energy: -0.169
local terms energy: -181.997197
where:
bonds (distance) C4'-P energy: -34.653
bonds (distance) P-C4' energy: -35.575
flat angles C4'-P-C4' energy: -38.627
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -509.579368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.778198 (E_RNA)
where:
Base-Base interactions energy: -339.452
where: short stacking energy: -155.622
Base-Backbone interact. energy: -0.140
local terms energy: -176.186256
where:
bonds (distance) C4'-P energy: -34.139
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -27.006
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 6.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -502.189494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.189494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.892554 (E_RNA)
where:
Base-Base interactions energy: -325.483
where: short stacking energy: -137.831
Base-Backbone interact. energy: -0.290
local terms energy: -184.119517
where:
bonds (distance) C4'-P energy: -39.728
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -41.776
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 7.703 (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: 1
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -543.571224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.571224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.533142 (E_RNA)
where:
Base-Base interactions energy: -376.304
where: short stacking energy: -155.094
Base-Backbone interact. energy: -0.066
local terms energy: -174.163276
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -34.796
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -419.944012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.944012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.334464 (E_RNA)
where:
Base-Base interactions energy: -276.573
where: short stacking energy: -114.443
Base-Backbone interact. energy: 0.244
local terms energy: -151.005540
where:
bonds (distance) C4'-P energy: -32.465
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -32.084
Dist. restrs. and SS energy: 7.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -412.338110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.338110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.372166 (E_RNA)
where:
Base-Base interactions energy: -286.170
where: short stacking energy: -134.342
Base-Backbone interact. energy: 1.446
local terms energy: -134.648074
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -37.328
Dist. restrs. and SS energy: 7.034 (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: 4
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -346.040550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.558011 (E_RNA)
where:
Base-Base interactions energy: -244.843
where: short stacking energy: -97.157
Base-Backbone interact. energy: -0.920
local terms energy: -112.795215
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -15.555
Dist. restrs. and SS energy: 12.517 (S_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: 360
Temperature: 1.300000
Total energy: -328.458987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.458987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.910605 (E_RNA)
where:
Base-Base interactions energy: -207.449
where: short stacking energy: -92.020
Base-Backbone interact. energy: 1.603
local terms energy: -129.065259
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -19.433
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: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -262.168814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.168814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.463885 (E_RNA)
where:
Base-Base interactions energy: -152.779
where: short stacking energy: -68.145
Base-Backbone interact. energy: 4.271
local terms energy: -119.955085
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -17.561
Dist. restrs. and SS energy: 6.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -568.518453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.518453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.331025 (E_RNA)
where:
Base-Base interactions energy: -388.826
where: short stacking energy: -166.153
Base-Backbone interact. energy: -0.075
local terms energy: -188.763805
where:
bonds (distance) C4'-P energy: -35.462
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -59.008
Dist. restrs. and SS energy: 7.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -548.769214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.769214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.921115 (E_RNA)
where:
Base-Base interactions energy: -377.336
where: short stacking energy: -166.358
Base-Backbone interact. energy: -0.107
local terms energy: -177.561973
where:
bonds (distance) C4'-P energy: -32.090
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -516.744661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.744661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.465343 (E_RNA)
where:
Base-Base interactions energy: -351.146
where: short stacking energy: -152.037
Base-Backbone interact. energy: -0.204
local terms energy: -171.115868
where:
bonds (distance) C4'-P energy: -31.183
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -35.379
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -534.406474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.406474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.250922 (E_RNA)
where:
Base-Base interactions energy: -378.059
where: short stacking energy: -162.897
Base-Backbone interact. energy: -0.002
local terms energy: -162.190151
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -39.724
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -54.836
Dist. restrs. and SS energy: 5.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -494.980229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.380069 (E_RNA)
where:
Base-Base interactions energy: -337.010
where: short stacking energy: -144.803
Base-Backbone interact. energy: -0.800
local terms energy: -163.569981
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -37.406
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -416.478722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.877592 (E_RNA)
where:
Base-Base interactions energy: -290.768
where: short stacking energy: -123.694
Base-Backbone interact. energy: -0.615
local terms energy: -131.494472
where:
bonds (distance) C4'-P energy: -18.052
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -11.955
tors. eta vs tors. theta energy: -39.091
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: 7, replica: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -412.319523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.319523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.632452 (E_RNA)
where:
Base-Base interactions energy: -271.466
where: short stacking energy: -120.971
Base-Backbone interact. energy: -0.848
local terms energy: -148.441789
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -38.282
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -331.377828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.377828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.118708 (E_RNA)
where:
Base-Base interactions energy: -207.954
where: short stacking energy: -99.733
Base-Backbone interact. energy: 1.374
local terms energy: -134.628597
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -37.977
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -24.101
Dist. restrs. and SS energy: 7.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -322.490331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.557837 (E_RNA)
where:
Base-Base interactions energy: -204.080
where: short stacking energy: -74.759
Base-Backbone interact. energy: -0.119
local terms energy: -127.358465
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -22.145
Dist. restrs. and SS energy: 9.068 (S_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: 361
Temperature: 1.350000
Total energy: -269.937971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.937971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.573254 (E_RNA)
where:
Base-Base interactions energy: -158.397
where: short stacking energy: -80.096
Base-Backbone interact. energy: -0.754
local terms energy: -116.422105
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -14.675
Dist. restrs. and SS energy: 5.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -555.951998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.951998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.944330 (E_RNA)
where:
Base-Base interactions energy: -379.118
where: short stacking energy: -163.907
Base-Backbone interact. energy: -0.323
local terms energy: -183.503644
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -37.092
flat angles C4'-P-C4' energy: -37.660
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 6.992 (S_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: 362
Temperature: 0.950000
Total energy: -534.138860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.138860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.645403 (E_RNA)
where:
Base-Base interactions energy: -369.594
where: short stacking energy: -166.678
Base-Backbone interact. energy: 0.541
local terms energy: -171.592030
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -51.494
Dist. restrs. and SS energy: 6.507 (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: 1
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -552.334375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.774643 (E_RNA)
where:
Base-Base interactions energy: -386.720
where: short stacking energy: -179.787
Base-Backbone interact. energy: -0.004
local terms energy: -172.049914
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -57.108
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -533.769150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.081833 (E_RNA)
where:
Base-Base interactions energy: -362.051
where: short stacking energy: -162.951
Base-Backbone interact. energy: 0.694
local terms energy: -178.724583
where:
bonds (distance) C4'-P energy: -33.622
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -36.075
flat angles P-C4'-P energy: -27.224
tors. eta vs tors. theta energy: -50.367
Dist. restrs. and SS energy: 6.313 (S_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: 362
Temperature: 1.100000
Total energy: -498.518015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.518015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.240423 (E_RNA)
where:
Base-Base interactions energy: -348.946
where: short stacking energy: -155.464
Base-Backbone interact. energy: -0.238
local terms energy: -156.057007
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -449.307962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.307962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.097793 (E_RNA)
where:
Base-Base interactions energy: -303.463
where: short stacking energy: -136.012
Base-Backbone interact. energy: -0.693
local terms energy: -151.941609
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -417.974731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.974731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.939497 (E_RNA)
where:
Base-Base interactions energy: -306.347
where: short stacking energy: -123.344
Base-Backbone interact. energy: 1.043
local terms energy: -119.635740
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -27.560
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -327.134772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.134772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.246756 (E_RNA)
where:
Base-Base interactions energy: -209.467
where: short stacking energy: -89.953
Base-Backbone interact. energy: -0.230
local terms energy: -124.550292
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -26.825
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -28.399
Dist. restrs. and SS energy: 7.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -320.767779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.956455 (E_RNA)
where:
Base-Base interactions energy: -220.199
where: short stacking energy: -90.538
Base-Backbone interact. energy: -0.421
local terms energy: -111.336226
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -17.503
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -21.234
Dist. restrs. and SS energy: 11.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -314.326780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.326780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.013129 (E_RNA)
where:
Base-Base interactions energy: -207.470
where: short stacking energy: -92.053
Base-Backbone interact. energy: -0.537
local terms energy: -112.768862
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -19.209
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -25.551
Dist. restrs. and SS energy: 4.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -565.634438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.634438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.844030 (E_RNA)
where:
Base-Base interactions energy: -394.867
where: short stacking energy: -173.764
Base-Backbone interact. energy: -0.117
local terms energy: -176.860433
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -55.893
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -547.152708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.396521 (E_RNA)
where:
Base-Base interactions energy: -369.600
where: short stacking energy: -174.890
Base-Backbone interact. energy: -0.083
local terms energy: -185.713262
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -37.106
flat angles C4'-P-C4' energy: -39.566
flat angles P-C4'-P energy: -29.976
tors. eta vs tors. theta energy: -53.046
Dist. restrs. and SS energy: 8.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -556.362080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.431100 (E_RNA)
where:
Base-Base interactions energy: -386.800
where: short stacking energy: -177.847
Base-Backbone interact. energy: -0.196
local terms energy: -176.435006
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -27.424
tors. eta vs tors. theta energy: -54.867
Dist. restrs. and SS energy: 7.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -524.801645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.689565 (E_RNA)
where:
Base-Base interactions energy: -356.389
where: short stacking energy: -153.002
Base-Backbone interact. energy: -0.016
local terms energy: -175.284676
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -37.093
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -53.252
Dist. restrs. and SS energy: 6.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -492.452893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.489209 (E_RNA)
where:
Base-Base interactions energy: -339.150
where: short stacking energy: -156.393
Base-Backbone interact. energy: -0.140
local terms energy: -160.199421
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 7.036 (S_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: 363
Temperature: 1.150000
Total energy: -423.681831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.919219 (E_RNA)
where:
Base-Base interactions energy: -281.697
where: short stacking energy: -115.541
Base-Backbone interact. energy: -0.435
local terms energy: -147.787215
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -34.350
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -34.543
Dist. restrs. and SS energy: 6.237 (S_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: 363
Temperature: 1.200000
Total energy: -428.917744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.917744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.705104 (E_RNA)
where:
Base-Base interactions energy: -288.581
where: short stacking energy: -122.929
Base-Backbone interact. energy: -1.145
local terms energy: -148.830539
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -37.041
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -31.733
Dist. restrs. and SS energy: 6.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -351.155797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.155797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.561503 (E_RNA)
where:
Base-Base interactions energy: -230.820
where: short stacking energy: -100.198
Base-Backbone interact. energy: 2.390
local terms energy: -129.131697
where:
bonds (distance) C4'-P energy: -37.492
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -23.502
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -315.517580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.517580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.210432 (E_RNA)
where:
Base-Base interactions energy: -210.089
where: short stacking energy: -91.944
Base-Backbone interact. energy: -0.626
local terms energy: -112.495408
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -14.190
Dist. restrs. and SS energy: 7.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -316.600511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.600511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.539170 (E_RNA)
where:
Base-Base interactions energy: -196.021
where: short stacking energy: -84.320
Base-Backbone interact. energy: 2.211
local terms energy: -128.783375
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -26.801
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -23.740
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -570.764307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.395473 (E_RNA)
where:
Base-Base interactions energy: -392.654
where: short stacking energy: -172.322
Base-Backbone interact. energy: -0.749
local terms energy: -183.992415
where:
bonds (distance) C4'-P energy: -35.425
bonds (distance) P-C4' energy: -36.823
flat angles C4'-P-C4' energy: -34.889
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -54.266
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -542.126414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.006108 (E_RNA)
where:
Base-Base interactions energy: -371.465
where: short stacking energy: -169.538
Base-Backbone interact. energy: -0.098
local terms energy: -177.671357
where:
bonds (distance) C4'-P energy: -33.516
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -28.091
tors. eta vs tors. theta energy: -58.027
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -576.693266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.693266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.936292 (E_RNA)
where:
Base-Base interactions energy: -398.069
where: short stacking energy: -187.047
Base-Backbone interact. energy: -0.018
local terms energy: -185.849921
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -40.598
flat angles P-C4'-P energy: -28.499
tors. eta vs tors. theta energy: -60.156
Dist. restrs. and SS energy: 7.243 (S_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: 364
Temperature: 1.050000
Total energy: -517.818522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.818522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.972551 (E_RNA)
where:
Base-Base interactions energy: -354.090
where: short stacking energy: -158.769
Base-Backbone interact. energy: -0.796
local terms energy: -170.231202
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 7.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -501.956285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.435182 (E_RNA)
where:
Base-Base interactions energy: -348.671
where: short stacking energy: -144.198
Base-Backbone interact. energy: -0.455
local terms energy: -160.309054
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -48.615
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -398.933170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.367785 (E_RNA)
where:
Base-Base interactions energy: -268.002
where: short stacking energy: -113.748
Base-Backbone interact. energy: -0.576
local terms energy: -137.790369
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -37.174
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -28.430
Dist. restrs. and SS energy: 7.435 (S_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: 364
Temperature: 1.200000
Total energy: -367.842204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.842204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.452824 (E_RNA)
where:
Base-Base interactions energy: -234.804
where: short stacking energy: -103.101
Base-Backbone interact. energy: -0.907
local terms energy: -139.741084
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -31.267
Dist. restrs. and SS energy: 7.611 (S_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: 364
Temperature: 1.250000
Total energy: -383.281363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.705488 (E_RNA)
where:
Base-Base interactions energy: -271.386
where: short stacking energy: -99.665
Base-Backbone interact. energy: -1.209
local terms energy: -117.110453
where:
bonds (distance) C4'-P energy: -33.919
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -6.805
tors. eta vs tors. theta energy: -25.320
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -336.786348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.880547 (E_RNA)
where:
Base-Base interactions energy: -212.855
where: short stacking energy: -104.038
Base-Backbone interact. energy: -0.047
local terms energy: -130.978694
where:
bonds (distance) C4'-P energy: -20.655
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -29.552
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -266.454564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.454564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.859681 (E_RNA)
where:
Base-Base interactions energy: -177.979
where: short stacking energy: -82.274
Base-Backbone interact. energy: -0.969
local terms energy: -94.911613
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -9.169
tors. eta vs tors. theta energy: -16.547
Dist. restrs. and SS energy: 7.405 (S_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: 365
Temperature: 0.900000
Total energy: -580.257930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.257930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.719324 (E_RNA)
where:
Base-Base interactions energy: -400.876
where: short stacking energy: -179.493
Base-Backbone interact. energy: -0.396
local terms energy: -185.447077
where:
bonds (distance) C4'-P energy: -35.572
bonds (distance) P-C4' energy: -34.044
flat angles C4'-P-C4' energy: -36.882
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -54.109
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -582.185218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.185218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.191547 (E_RNA)
where:
Base-Base interactions energy: -392.750
where: short stacking energy: -175.816
Base-Backbone interact. energy: -0.598
local terms energy: -195.842946
where:
bonds (distance) C4'-P energy: -33.414
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -39.614
flat angles P-C4'-P energy: -31.227
tors. eta vs tors. theta energy: -59.030
Dist. restrs. and SS energy: 7.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -549.649079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.649079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.886102 (E_RNA)
where:
Base-Base interactions energy: -377.923
where: short stacking energy: -168.923
Base-Backbone interact. energy: -1.257
local terms energy: -177.706551
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -35.320
flat angles C4'-P-C4' energy: -36.999
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -51.363
Dist. restrs. and SS energy: 7.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -526.833780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.986707 (E_RNA)
where:
Base-Base interactions energy: -359.049
where: short stacking energy: -151.335
Base-Backbone interact. energy: -1.409
local terms energy: -172.528257
where:
bonds (distance) C4'-P energy: -32.466
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -37.245
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 6.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -481.224968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.224968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.945898 (E_RNA)
where:
Base-Base interactions energy: -339.771
where: short stacking energy: -128.420
Base-Backbone interact. energy: -1.114
local terms energy: -147.061364
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -39.794
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -432.723543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.723543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.604292 (E_RNA)
where:
Base-Base interactions energy: -301.426
where: short stacking energy: -124.385
Base-Backbone interact. energy: -0.373
local terms energy: -137.805479
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -39.744
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -404.860729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.860729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.861181 (E_RNA)
where:
Base-Base interactions energy: -255.365
where: short stacking energy: -127.378
Base-Backbone interact. energy: 0.724
local terms energy: -157.220404
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -35.545
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -41.666
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -328.290613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.290613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.912292 (E_RNA)
where:
Base-Base interactions energy: -206.648
where: short stacking energy: -99.816
Base-Backbone interact. energy: -0.426
local terms energy: -128.838561
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -24.346
Dist. restrs. and SS energy: 7.622 (S_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: 365
Temperature: 1.300000
Total energy: -389.395803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.395803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.488095 (E_RNA)
where:
Base-Base interactions energy: -281.305
where: short stacking energy: -105.247
Base-Backbone interact. energy: 2.429
local terms energy: -116.612648
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -25.971
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -211.530116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.530116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.235248 (E_RNA)
where:
Base-Base interactions energy: -135.724
where: short stacking energy: -55.702
Base-Backbone interact. energy: -0.358
local terms energy: -86.153481
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -2.814
Dist. restrs. and SS energy: 10.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -588.188113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.188113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.470580 (E_RNA)
where:
Base-Base interactions energy: -408.277
where: short stacking energy: -188.119
Base-Backbone interact. energy: -0.994
local terms energy: -185.199618
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -36.629
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -58.499
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -566.342226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.342226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.480278 (E_RNA)
where:
Base-Base interactions energy: -399.037
where: short stacking energy: -172.440
Base-Backbone interact. energy: -0.122
local terms energy: -173.701939
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -38.794
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -52.928
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -538.950326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.306786 (E_RNA)
where:
Base-Base interactions energy: -369.802
where: short stacking energy: -150.246
Base-Backbone interact. energy: -1.630
local terms energy: -173.874818
where:
bonds (distance) C4'-P energy: -31.260
bonds (distance) P-C4' energy: -36.017
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -537.277628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.196371 (E_RNA)
where:
Base-Base interactions energy: -373.994
where: short stacking energy: -161.136
Base-Backbone interact. energy: -1.024
local terms energy: -169.375744
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 6.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -478.589337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.717202 (E_RNA)
where:
Base-Base interactions energy: -336.772
where: short stacking energy: -147.603
Base-Backbone interact. energy: -0.486
local terms energy: -148.459491
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -25.377
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 7.128 (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: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -461.987160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.987160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.081954 (E_RNA)
where:
Base-Base interactions energy: -327.454
where: short stacking energy: -144.277
Base-Backbone interact. energy: 0.906
local terms energy: -142.533952
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -37.326
Dist. restrs. and SS energy: 7.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -411.186961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.186961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.821653 (E_RNA)
where:
Base-Base interactions energy: -264.981
where: short stacking energy: -118.176
Base-Backbone interact. energy: -1.063
local terms energy: -152.777493
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 7.635 (S_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: 366
Temperature: 1.250000
Total energy: -379.929423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.929423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.312073 (E_RNA)
where:
Base-Base interactions energy: -257.486
where: short stacking energy: -114.216
Base-Backbone interact. energy: -0.703
local terms energy: -129.123509
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -22.660
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -349.512367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.335573 (E_RNA)
where:
Base-Base interactions energy: -231.180
where: short stacking energy: -90.992
Base-Backbone interact. energy: -0.501
local terms energy: -126.654950
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -21.270
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -26.776
Dist. restrs. and SS energy: 8.823 (S_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: 366
Temperature: 1.350000
Total energy: -208.189432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.189432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.001175 (E_RNA)
where:
Base-Base interactions energy: -125.693
where: short stacking energy: -71.705
Base-Backbone interact. energy: 1.717
local terms energy: -91.380932
where:
bonds (distance) C4'-P energy: -20.714
bonds (distance) P-C4' energy: -23.641
flat angles C4'-P-C4' energy: -20.366
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -11.913
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -585.636008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.636008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.985352 (E_RNA)
where:
Base-Base interactions energy: -405.235
where: short stacking energy: -187.712
Base-Backbone interact. energy: -0.352
local terms energy: -186.398750
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -33.947
flat angles C4'-P-C4' energy: -41.183
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -56.903
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -568.569023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.787553 (E_RNA)
where:
Base-Base interactions energy: -398.959
where: short stacking energy: -180.557
Base-Backbone interact. energy: -0.007
local terms energy: -176.821631
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -35.488
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -55.903
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -537.318548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.499278 (E_RNA)
where:
Base-Base interactions energy: -371.904
where: short stacking energy: -156.706
Base-Backbone interact. energy: -0.363
local terms energy: -171.231728
where:
bonds (distance) C4'-P energy: -33.900
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 6.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -535.297758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.297758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.079637 (E_RNA)
where:
Base-Base interactions energy: -371.936
where: short stacking energy: -148.174
Base-Backbone interact. energy: 0.395
local terms energy: -171.538330
where:
bonds (distance) C4'-P energy: -38.837
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 7.782 (S_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: 367
Temperature: 1.100000
Total energy: -496.866848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.866848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.032029 (E_RNA)
where:
Base-Base interactions energy: -336.949
where: short stacking energy: -153.218
Base-Backbone interact. energy: -1.427
local terms energy: -165.656605
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -34.759
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -457.775846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.775846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.056062 (E_RNA)
where:
Base-Base interactions energy: -307.357
where: short stacking energy: -124.053
Base-Backbone interact. energy: -0.125
local terms energy: -156.574497
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -389.908018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.908018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.061864 (E_RNA)
where:
Base-Base interactions energy: -258.151
where: short stacking energy: -128.351
Base-Backbone interact. energy: -0.597
local terms energy: -137.313870
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -39.438
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -31.530
Dist. restrs. and SS energy: 6.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -376.395447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.395447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.383531 (E_RNA)
where:
Base-Base interactions energy: -251.015
where: short stacking energy: -99.331
Base-Backbone interact. energy: 1.717
local terms energy: -134.514936
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -28.319
Dist. restrs. and SS energy: 6.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -304.039012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.039012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.814107 (E_RNA)
where:
Base-Base interactions energy: -193.042
where: short stacking energy: -86.859
Base-Backbone interact. energy: -2.253
local terms energy: -118.518942
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -23.160
Dist. restrs. and SS energy: 9.775 (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: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -205.243718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.243718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.070426 (E_RNA)
where:
Base-Base interactions energy: -108.068
where: short stacking energy: -53.371
Base-Backbone interact. energy: -1.293
local terms energy: -104.709430
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -20.916
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -5.422
Dist. restrs. and SS energy: 8.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -577.716573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.716573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.356167 (E_RNA)
where:
Base-Base interactions energy: -392.946
where: short stacking energy: -181.714
Base-Backbone interact. energy: -0.579
local terms energy: -190.831113
where:
bonds (distance) C4'-P energy: -32.449
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -38.915
flat angles P-C4'-P energy: -28.432
tors. eta vs tors. theta energy: -57.933
Dist. restrs. and SS energy: 6.640 (S_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: 368
Temperature: 0.950000
Total energy: -572.472744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.472744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.325857 (E_RNA)
where:
Base-Base interactions energy: -393.794
where: short stacking energy: -172.311
Base-Backbone interact. energy: -1.037
local terms energy: -183.495049
where:
bonds (distance) C4'-P energy: -34.624
bonds (distance) P-C4' energy: -34.625
flat angles C4'-P-C4' energy: -39.304
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -51.527
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -554.869382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.869382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.405199 (E_RNA)
where:
Base-Base interactions energy: -377.855
where: short stacking energy: -167.981
Base-Backbone interact. energy: -0.156
local terms energy: -184.393768
where:
bonds (distance) C4'-P energy: -32.570
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -52.810
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -518.659411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.659411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.837505 (E_RNA)
where:
Base-Base interactions energy: -348.659
where: short stacking energy: -145.094
Base-Backbone interact. energy: 0.636
local terms energy: -176.814246
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 6.178 (S_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: 368
Temperature: 1.100000
Total energy: -484.456221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.169487 (E_RNA)
where:
Base-Base interactions energy: -334.619
where: short stacking energy: -140.758
Base-Backbone interact. energy: -0.420
local terms energy: -156.129701
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -450.551894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.551894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.162514 (E_RNA)
where:
Base-Base interactions energy: -306.974
where: short stacking energy: -128.865
Base-Backbone interact. energy: -0.195
local terms energy: -148.993747
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -31.051
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -39.343
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -389.220171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.220171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.827292 (E_RNA)
where:
Base-Base interactions energy: -259.482
where: short stacking energy: -114.377
Base-Backbone interact. energy: -0.903
local terms energy: -136.798414
where:
bonds (distance) C4'-P energy: -29.628
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: -22.964
Dist. restrs. and SS energy: 7.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -371.767871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.767871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.815873 (E_RNA)
where:
Base-Base interactions energy: -239.835
where: short stacking energy: -101.663
Base-Backbone interact. energy: -0.149
local terms energy: -138.831699
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -24.973
Dist. restrs. and SS energy: 7.048 (S_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: 368
Temperature: 1.300000
Total energy: -270.828610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.828610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.696908 (E_RNA)
where:
Base-Base interactions energy: -161.382
where: short stacking energy: -91.838
Base-Backbone interact. energy: 1.795
local terms energy: -123.145436
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -32.666
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -14.188
Dist. restrs. and SS energy: 9.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -329.323575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.323575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.427061 (E_RNA)
where:
Base-Base interactions energy: -203.685
where: short stacking energy: -92.289
Base-Backbone interact. energy: -0.300
local terms energy: -134.441549
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -29.636
Dist. restrs. and SS energy: 9.103 (S_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: 369
Temperature: 0.900000
Total energy: -562.095139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.095139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.102150 (E_RNA)
where:
Base-Base interactions energy: -390.044
where: short stacking energy: -169.768
Base-Backbone interact. energy: -0.084
local terms energy: -177.974763
where:
bonds (distance) C4'-P energy: -36.827
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -33.806
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -52.219
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: 2, replica: 5
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -561.246581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.246581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.157153 (E_RNA)
where:
Base-Base interactions energy: -381.897
where: short stacking energy: -167.178
Base-Backbone interact. energy: -0.727
local terms energy: -185.532948
where:
bonds (distance) C4'-P energy: -35.745
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -39.464
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 6.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -551.134599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.053283 (E_RNA)
where:
Base-Base interactions energy: -381.967
where: short stacking energy: -154.703
Base-Backbone interact. energy: 0.045
local terms energy: -175.131274
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -38.790
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 5.919 (S_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: 369
Temperature: 1.050000
Total energy: -503.315265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.315265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.488492 (E_RNA)
where:
Base-Base interactions energy: -350.678
where: short stacking energy: -137.461
Base-Backbone interact. energy: 0.007
local terms energy: -158.817699
where:
bonds (distance) C4'-P energy: -34.458
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 6.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -493.940949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.940949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.962748 (E_RNA)
where:
Base-Base interactions energy: -342.630
where: short stacking energy: -142.419
Base-Backbone interact. energy: -0.154
local terms energy: -157.178999
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -43.887
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -479.209858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.209858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.380023 (E_RNA)
where:
Base-Base interactions energy: -332.275
where: short stacking energy: -141.317
Base-Backbone interact. energy: 0.357
local terms energy: -153.462431
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -39.073
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -392.281013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.281013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.783432 (E_RNA)
where:
Base-Base interactions energy: -251.915
where: short stacking energy: -103.716
Base-Backbone interact. energy: -0.136
local terms energy: -147.420332
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -31.425
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -334.284551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.284551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.261002 (E_RNA)
where:
Base-Base interactions energy: -209.424
where: short stacking energy: -92.431
Base-Backbone interact. energy: -0.768
local terms energy: -131.069276
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -37.146
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: -21.839
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -265.420754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.923180 (E_RNA)
where:
Base-Base interactions energy: -149.302
where: short stacking energy: -58.496
Base-Backbone interact. energy: -0.875
local terms energy: -122.745772
where:
bonds (distance) C4'-P energy: -34.216
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -8.659
Dist. restrs. and SS energy: 7.502 (S_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: 369
Temperature: 1.350000
Total energy: -297.582373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.582373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.371379 (E_RNA)
where:
Base-Base interactions energy: -201.679
where: short stacking energy: -88.639
Base-Backbone interact. energy: 0.210
local terms energy: -109.902422
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -25.967
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -25.392
Dist. restrs. and SS energy: 13.789 (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: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -591.789044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.789044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.892626 (E_RNA)
where:
Base-Base interactions energy: -407.247
where: short stacking energy: -188.001
Base-Backbone interact. energy: -0.017
local terms energy: -191.628382
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -38.606
flat angles C4'-P-C4' energy: -37.281
flat angles P-C4'-P energy: -31.217
tors. eta vs tors. theta energy: -54.655
Dist. restrs. and SS energy: 7.104 (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: 5
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -559.238257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.238257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.947820 (E_RNA)
where:
Base-Base interactions energy: -387.169
where: short stacking energy: -164.393
Base-Backbone interact. energy: 0.638
local terms energy: -179.737585
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -38.624
flat angles C4'-P-C4' energy: -36.714
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -536.212999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.212999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.993559 (E_RNA)
where:
Base-Base interactions energy: -363.160
where: short stacking energy: -158.519
Base-Backbone interact. energy: 0.184
local terms energy: -179.069543
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -38.693
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -55.496
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -526.652731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.652731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.266714 (E_RNA)
where:
Base-Base interactions energy: -365.351
where: short stacking energy: -157.462
Base-Backbone interact. energy: -0.516
local terms energy: -168.400025
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -36.289
flat angles C4'-P-C4' energy: -37.544
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 7.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -486.967124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.792169 (E_RNA)
where:
Base-Base interactions energy: -335.886
where: short stacking energy: -134.398
Base-Backbone interact. energy: -0.543
local terms energy: -157.362556
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -42.715
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -509.397769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.397769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.365548 (E_RNA)
where:
Base-Base interactions energy: -351.213
where: short stacking energy: -147.184
Base-Backbone interact. energy: -1.179
local terms energy: -163.973592
where:
bonds (distance) C4'-P energy: -35.412
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -344.836118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.107551 (E_RNA)
where:
Base-Base interactions energy: -229.790
where: short stacking energy: -108.591
Base-Backbone interact. energy: -0.294
local terms energy: -122.022931
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -28.071
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -358.288434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.288434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.405143 (E_RNA)
where:
Base-Base interactions energy: -234.015
where: short stacking energy: -96.042
Base-Backbone interact. energy: 0.879
local terms energy: -131.269580
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -22.560
Dist. restrs. and SS energy: 6.117 (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: 10
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -327.567278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.567278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.569882 (E_RNA)
where:
Base-Base interactions energy: -214.178
where: short stacking energy: -93.944
Base-Backbone interact. energy: 0.574
local terms energy: -121.966250
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -23.751
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -21.908
Dist. restrs. and SS energy: 8.003 (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: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -255.886395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.380931 (E_RNA)
where:
Base-Base interactions energy: -159.397
where: short stacking energy: -71.077
Base-Backbone interact. energy: -0.727
local terms energy: -105.146644
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -27.148
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 8.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -589.330288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.330288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.281564 (E_RNA)
where:
Base-Base interactions energy: -408.725
where: short stacking energy: -177.072
Base-Backbone interact. energy: -0.016
local terms energy: -186.540010
where:
bonds (distance) C4'-P energy: -34.496
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -58.996
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -557.748602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.279956 (E_RNA)
where:
Base-Base interactions energy: -385.847
where: short stacking energy: -172.197
Base-Backbone interact. energy: -0.066
local terms energy: -179.367472
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -39.115
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -55.051
Dist. restrs. and SS energy: 7.531 (S_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: 371
Temperature: 1.000000
Total energy: -543.965138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.965138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.006509 (E_RNA)
where:
Base-Base interactions energy: -358.998
where: short stacking energy: -161.554
Base-Backbone interact. energy: -0.484
local terms energy: -189.858219
where:
bonds (distance) C4'-P energy: -33.489
bonds (distance) P-C4' energy: -38.868
flat angles C4'-P-C4' energy: -37.196
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -55.661
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -519.861043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.861043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.873943 (E_RNA)
where:
Base-Base interactions energy: -345.706
where: short stacking energy: -152.981
Base-Backbone interact. energy: -0.243
local terms energy: -179.935749
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -38.060
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -53.370
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -499.469948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.469948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.011725 (E_RNA)
where:
Base-Base interactions energy: -355.845
where: short stacking energy: -133.501
Base-Backbone interact. energy: 0.673
local terms energy: -150.839262
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -493.734100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.686933 (E_RNA)
where:
Base-Base interactions energy: -336.331
where: short stacking energy: -143.055
Base-Backbone interact. energy: -0.430
local terms energy: -163.926244
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 6.953 (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: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -363.233727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.109680 (E_RNA)
where:
Base-Base interactions energy: -230.247
where: short stacking energy: -101.269
Base-Backbone interact. energy: 0.269
local terms energy: -140.132494
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -34.756
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -29.391
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -345.642012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.642012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.224633 (E_RNA)
where:
Base-Base interactions energy: -230.027
where: short stacking energy: -97.631
Base-Backbone interact. energy: 1.341
local terms energy: -123.538929
where:
bonds (distance) C4'-P energy: -34.785
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -21.097
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -322.373991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.000196 (E_RNA)
where:
Base-Base interactions energy: -202.178
where: short stacking energy: -86.351
Base-Backbone interact. energy: -0.222
local terms energy: -127.600549
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -17.940
Dist. restrs. and SS energy: 7.626 (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: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -300.681977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.336060 (E_RNA)
where:
Base-Base interactions energy: -185.226
where: short stacking energy: -91.081
Base-Backbone interact. energy: -0.235
local terms energy: -122.567330
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -34.855
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -18.281
Dist. restrs. and SS energy: 6.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -582.581058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.581058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.208638 (E_RNA)
where:
Base-Base interactions energy: -399.846
where: short stacking energy: -180.813
Base-Backbone interact. energy: 1.156
local terms energy: -189.518632
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -40.062
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -57.394
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -567.342937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.342937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.276392 (E_RNA)
where:
Base-Base interactions energy: -392.904
where: short stacking energy: -176.494
Base-Backbone interact. energy: -0.146
local terms energy: -181.226761
where:
bonds (distance) C4'-P energy: -31.998
bonds (distance) P-C4' energy: -33.758
flat angles C4'-P-C4' energy: -38.858
flat angles P-C4'-P energy: -22.919
tors. eta vs tors. theta energy: -53.693
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -562.545651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.545651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.011660 (E_RNA)
where:
Base-Base interactions energy: -395.506
where: short stacking energy: -170.546
Base-Backbone interact. energy: -0.044
local terms energy: -173.462376
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -36.068
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -52.242
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -496.104589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.902021 (E_RNA)
where:
Base-Base interactions energy: -341.736
where: short stacking energy: -142.958
Base-Backbone interact. energy: -0.376
local terms energy: -160.789846
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -507.419534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.419534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.374135 (E_RNA)
where:
Base-Base interactions energy: -349.591
where: short stacking energy: -154.499
Base-Backbone interact. energy: -0.249
local terms energy: -164.534257
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -37.992
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 6.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -472.202575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.202575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.806590 (E_RNA)
where:
Base-Base interactions energy: -321.834
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.063
local terms energy: -157.909344
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 7.604 (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: 8
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -382.565508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.565508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.698397 (E_RNA)
where:
Base-Base interactions energy: -257.127
where: short stacking energy: -123.664
Base-Backbone interact. energy: 0.048
local terms energy: -130.620152
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -20.049
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -35.425
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -384.766785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.606587 (E_RNA)
where:
Base-Base interactions energy: -250.322
where: short stacking energy: -110.489
Base-Backbone interact. energy: -0.484
local terms energy: -140.801458
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -32.942
Dist. restrs. and SS energy: 6.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -325.211876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.211876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.867819 (E_RNA)
where:
Base-Base interactions energy: -203.520
where: short stacking energy: -92.416
Base-Backbone interact. energy: 0.365
local terms energy: -130.320010
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -22.231
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -256.497728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.497728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.302672 (E_RNA)
where:
Base-Base interactions energy: -152.434
where: short stacking energy: -79.077
Base-Backbone interact. energy: -1.666
local terms energy: -110.202087
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -21.318
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -19.496
Dist. restrs. and SS energy: 7.805 (S_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: 373
Temperature: 0.900000
Total energy: -576.697711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.687163 (E_RNA)
where:
Base-Base interactions energy: -394.612
where: short stacking energy: -169.376
Base-Backbone interact. energy: 1.242
local terms energy: -189.316701
where:
bonds (distance) C4'-P energy: -33.874
bonds (distance) P-C4' energy: -36.618
flat angles C4'-P-C4' energy: -38.158
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -55.365
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -580.606295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.059834 (E_RNA)
where:
Base-Base interactions energy: -401.339
where: short stacking energy: -173.384
Base-Backbone interact. energy: -0.126
local terms energy: -185.594411
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -54.261
Dist. restrs. and SS energy: 6.454 (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: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -530.743440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.100980 (E_RNA)
where:
Base-Base interactions energy: -357.560
where: short stacking energy: -159.245
Base-Backbone interact. energy: -0.114
local terms energy: -180.427314
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -38.163
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -58.240
Dist. restrs. and SS energy: 7.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -505.975911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.975911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.748456 (E_RNA)
where:
Base-Base interactions energy: -344.707
where: short stacking energy: -141.826
Base-Backbone interact. energy: -0.090
local terms energy: -168.951840
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -38.517
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -42.703
Dist. restrs. and SS energy: 7.773 (S_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: 373
Temperature: 1.100000
Total energy: -518.211955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.211955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.356916 (E_RNA)
where:
Base-Base interactions energy: -358.983
where: short stacking energy: -150.192
Base-Backbone interact. energy: -0.123
local terms energy: -165.250803
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -37.531
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -435.879493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.879493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.559112 (E_RNA)
where:
Base-Base interactions energy: -288.102
where: short stacking energy: -119.006
Base-Backbone interact. energy: -0.727
local terms energy: -153.729442
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -40.125
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -28.613
Dist. restrs. and SS energy: 6.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -413.216403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.216403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.507722 (E_RNA)
where:
Base-Base interactions energy: -275.365
where: short stacking energy: -119.920
Base-Backbone interact. energy: 0.126
local terms energy: -145.268714
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -32.225
Dist. restrs. and SS energy: 7.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -384.665917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.392437 (E_RNA)
where:
Base-Base interactions energy: -252.051
where: short stacking energy: -107.143
Base-Backbone interact. energy: -0.445
local terms energy: -138.896901
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -33.414
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -391.307880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.307880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.511007 (E_RNA)
where:
Base-Base interactions energy: -272.212
where: short stacking energy: -120.453
Base-Backbone interact. energy: -0.853
local terms energy: -124.446092
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -29.185
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -257.738839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.738839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.128774 (E_RNA)
where:
Base-Base interactions energy: -128.489
where: short stacking energy: -58.705
Base-Backbone interact. energy: 0.232
local terms energy: -138.871751
where:
bonds (distance) C4'-P energy: -35.298
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: 9.390 (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: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -580.173720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.278250 (E_RNA)
where:
Base-Base interactions energy: -388.653
where: short stacking energy: -168.488
Base-Backbone interact. energy: -0.049
local terms energy: -197.575461
where:
bonds (distance) C4'-P energy: -37.674
bonds (distance) P-C4' energy: -36.244
flat angles C4'-P-C4' energy: -39.687
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -56.961
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -568.129472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.129472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.191518 (E_RNA)
where:
Base-Base interactions energy: -396.279
where: short stacking energy: -163.682
Base-Backbone interact. energy: -0.861
local terms energy: -178.507146
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -36.858
flat angles C4'-P-C4' energy: -36.762
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -50.444
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -537.913085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.913085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.571035 (E_RNA)
where:
Base-Base interactions energy: -371.828
where: short stacking energy: -167.171
Base-Backbone interact. energy: 0.097
local terms energy: -173.977350
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -34.450
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -55.911
Dist. restrs. and SS energy: 7.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -497.174120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.174120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.272169 (E_RNA)
where:
Base-Base interactions energy: -342.152
where: short stacking energy: -152.114
Base-Backbone interact. energy: -0.558
local terms energy: -162.561675
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 8.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -540.493188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.493188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.284659 (E_RNA)
where:
Base-Base interactions energy: -373.440
where: short stacking energy: -158.119
Base-Backbone interact. energy: -0.163
local terms energy: -173.681144
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -38.810
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -48.051
Dist. restrs. and SS energy: 6.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -417.322041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.322041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.581986 (E_RNA)
where:
Base-Base interactions energy: -274.546
where: short stacking energy: -131.285
Base-Backbone interact. energy: -0.140
local terms energy: -148.896424
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -39.621
Dist. restrs. and SS energy: 6.260 (S_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: 374
Temperature: 1.200000
Total energy: -412.110232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.110232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.026051 (E_RNA)
where:
Base-Base interactions energy: -285.779
where: short stacking energy: -108.139
Base-Backbone interact. energy: -0.392
local terms energy: -132.855095
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -29.371
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -374.615824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.615824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.298405 (E_RNA)
where:
Base-Base interactions energy: -244.783
where: short stacking energy: -107.809
Base-Backbone interact. energy: -0.798
local terms energy: -137.739838
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -30.029
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -356.677125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.677125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.330475 (E_RNA)
where:
Base-Base interactions energy: -235.210
where: short stacking energy: -112.162
Base-Backbone interact. energy: -1.097
local terms energy: -128.023368
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -26.279
Dist. restrs. and SS energy: 7.653 (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: 374
Temperature: 1.350000
Total energy: -265.741704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.853822 (E_RNA)
where:
Base-Base interactions energy: -150.073
where: short stacking energy: -66.248
Base-Backbone interact. energy: -0.215
local terms energy: -124.566240
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -8.320
Dist. restrs. and SS energy: 9.112 (S_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: 375
Temperature: 0.900000
Total energy: -581.220528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.843586 (E_RNA)
where:
Base-Base interactions energy: -400.334
where: short stacking energy: -168.675
Base-Backbone interact. energy: -0.742
local terms energy: -186.767707
where:
bonds (distance) C4'-P energy: -36.241
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -58.247
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -539.720575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.638608 (E_RNA)
where:
Base-Base interactions energy: -366.743
where: short stacking energy: -168.909
Base-Backbone interact. energy: -0.478
local terms energy: -179.600798
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -37.573
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -55.435
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -551.917815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.917815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.980227 (E_RNA)
where:
Base-Base interactions energy: -382.014
where: short stacking energy: -167.377
Base-Backbone interact. energy: -0.450
local terms energy: -176.657047
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -40.850
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -53.346
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -502.281542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.928993 (E_RNA)
where:
Base-Base interactions energy: -338.058
where: short stacking energy: -151.251
Base-Backbone interact. energy: -0.661
local terms energy: -169.210402
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -42.430
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -42.472
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -502.017767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.146655 (E_RNA)
where:
Base-Base interactions energy: -339.537
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.669
local terms energy: -168.940023
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -36.374
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 7.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -404.006428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.006428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.071940 (E_RNA)
where:
Base-Base interactions energy: -275.846
where: short stacking energy: -111.377
Base-Backbone interact. energy: 3.517
local terms energy: -138.742913
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -28.813
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -384.535396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.535396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.564455 (E_RNA)
where:
Base-Base interactions energy: -244.152
where: short stacking energy: -112.559
Base-Backbone interact. energy: -0.296
local terms energy: -146.116990
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -34.153
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -27.562
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -381.092625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.092625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.532461 (E_RNA)
where:
Base-Base interactions energy: -248.971
where: short stacking energy: -116.726
Base-Backbone interact. energy: -0.078
local terms energy: -138.482885
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -35.016
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -31.291
Dist. restrs. and SS energy: 6.440 (S_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: 375
Temperature: 1.300000
Total energy: -362.203449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.203449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.723556 (E_RNA)
where:
Base-Base interactions energy: -242.173
where: short stacking energy: -109.338
Base-Backbone interact. energy: -0.637
local terms energy: -127.914503
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -7.880
tors. eta vs tors. theta energy: -26.884
Dist. restrs. and SS energy: 8.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -260.769678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.769678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.786405 (E_RNA)
where:
Base-Base interactions energy: -147.750
where: short stacking energy: -73.293
Base-Backbone interact. energy: -1.330
local terms energy: -119.705547
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -10.584
Dist. restrs. and SS energy: 8.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -564.466191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.841533 (E_RNA)
where:
Base-Base interactions energy: -387.467
where: short stacking energy: -170.722
Base-Backbone interact. energy: -0.635
local terms energy: -183.739650
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -40.421
flat angles C4'-P-C4' energy: -36.117
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -52.614
Dist. restrs. and SS energy: 7.375 (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: 5
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -534.308199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.472297 (E_RNA)
where:
Base-Base interactions energy: -368.805
where: short stacking energy: -161.744
Base-Backbone interact. energy: 0.408
local terms energy: -173.074363
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -32.928
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -50.137
Dist. restrs. and SS energy: 7.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -555.561926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.681195 (E_RNA)
where:
Base-Base interactions energy: -386.098
where: short stacking energy: -168.055
Base-Backbone interact. energy: -0.159
local terms energy: -176.733669
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -37.683
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -53.691
Dist. restrs. and SS energy: 7.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -521.797999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.797999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.145658 (E_RNA)
where:
Base-Base interactions energy: -349.609
where: short stacking energy: -150.516
Base-Backbone interact. energy: -0.228
local terms energy: -178.309174
where:
bonds (distance) C4'-P energy: -34.727
bonds (distance) P-C4' energy: -38.546
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -50.663
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -496.246695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.246695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.849689 (E_RNA)
where:
Base-Base interactions energy: -341.066
where: short stacking energy: -156.912
Base-Backbone interact. energy: 0.745
local terms energy: -163.529600
where:
bonds (distance) C4'-P energy: -19.444
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -37.715
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 7.603 (S_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: 376
Temperature: 1.150000
Total energy: -467.572984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.572984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.116576 (E_RNA)
where:
Base-Base interactions energy: -315.368
where: short stacking energy: -133.291
Base-Backbone interact. energy: 1.566
local terms energy: -160.314473
where:
bonds (distance) C4'-P energy: -32.678
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -40.524
Dist. restrs. and SS energy: 6.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -414.871482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.871482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.984813 (E_RNA)
where:
Base-Base interactions energy: -271.954
where: short stacking energy: -119.592
Base-Backbone interact. energy: 1.337
local terms energy: -150.919940
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 6.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -366.404752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.870678 (E_RNA)
where:
Base-Base interactions energy: -233.522
where: short stacking energy: -109.893
Base-Backbone interact. energy: -0.352
local terms energy: -138.996858
where:
bonds (distance) C4'-P energy: -34.058
bonds (distance) P-C4' energy: -21.202
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -28.542
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -359.877734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.877734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.709788 (E_RNA)
where:
Base-Base interactions energy: -232.856
where: short stacking energy: -109.280
Base-Backbone interact. energy: 0.539
local terms energy: -135.208636
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -37.320
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -30.910
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -298.894601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.894601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.017357 (E_RNA)
where:
Base-Base interactions energy: -194.955
where: short stacking energy: -87.835
Base-Backbone interact. energy: -0.389
local terms energy: -110.673776
where:
bonds (distance) C4'-P energy: -30.585
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -7.571
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -562.752763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.752763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.602867 (E_RNA)
where:
Base-Base interactions energy: -374.086
where: short stacking energy: -160.790
Base-Backbone interact. energy: -0.224
local terms energy: -195.293415
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -36.290
flat angles C4'-P-C4' energy: -43.687
flat angles P-C4'-P energy: -29.734
tors. eta vs tors. theta energy: -52.238
Dist. restrs. and SS energy: 6.850 (S_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: 377
Temperature: 0.950000
Total energy: -559.051733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.051733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.237136 (E_RNA)
where:
Base-Base interactions energy: -388.351
where: short stacking energy: -175.589
Base-Backbone interact. energy: -0.566
local terms energy: -177.794809
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -56.017
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -532.703025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.703025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.825729 (E_RNA)
where:
Base-Base interactions energy: -375.684
where: short stacking energy: -150.723
Base-Backbone interact. energy: -0.340
local terms energy: -163.114863
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -534.588613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.588613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.712512 (E_RNA)
where:
Base-Base interactions energy: -373.680
where: short stacking energy: -161.231
Base-Backbone interact. energy: 0.739
local terms energy: -167.771650
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -51.267
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -496.130167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.100658 (E_RNA)
where:
Base-Base interactions energy: -345.792
where: short stacking energy: -158.864
Base-Backbone interact. energy: -0.663
local terms energy: -155.645869
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -29.406
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 5.970 (S_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: 377
Temperature: 1.150000
Total energy: -493.374260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.022704 (E_RNA)
where:
Base-Base interactions energy: -338.123
where: short stacking energy: -154.516
Base-Backbone interact. energy: 1.319
local terms energy: -164.218504
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -54.166
Dist. restrs. and SS energy: 7.648 (S_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: 377
Temperature: 1.200000
Total energy: -398.172446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.149446 (E_RNA)
where:
Base-Base interactions energy: -260.703
where: short stacking energy: -119.540
Base-Backbone interact. energy: -1.253
local terms energy: -142.368791
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -28.491
Dist. restrs. and SS energy: 5.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -370.133593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.195656 (E_RNA)
where:
Base-Base interactions energy: -230.390
where: short stacking energy: -107.419
Base-Backbone interact. energy: -0.765
local terms energy: -147.618484
where:
bonds (distance) C4'-P energy: -31.817
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -26.716
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -342.633114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.490429 (E_RNA)
where:
Base-Base interactions energy: -214.907
where: short stacking energy: -107.271
Base-Backbone interact. energy: 0.991
local terms energy: -134.574748
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -16.475
tors. eta vs tors. theta energy: -25.969
Dist. restrs. and SS energy: 5.857 (S_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: 377
Temperature: 1.350000
Total energy: -289.399734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.399734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.451801 (E_RNA)
where:
Base-Base interactions energy: -168.815
where: short stacking energy: -80.458
Base-Backbone interact. energy: -0.504
local terms energy: -128.132430
where:
bonds (distance) C4'-P energy: -32.856
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -27.370
Dist. restrs. and SS energy: 8.052 (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: 378
Temperature: 0.900000
Total energy: -584.180394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.663962 (E_RNA)
where:
Base-Base interactions energy: -395.712
where: short stacking energy: -165.863
Base-Backbone interact. energy: -0.164
local terms energy: -194.788347
where:
bonds (distance) C4'-P energy: -41.030
bonds (distance) P-C4' energy: -32.310
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -32.076
tors. eta vs tors. theta energy: -54.358
Dist. restrs. and SS energy: 6.484 (S_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: 378
Temperature: 0.950000
Total energy: -578.045173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.341147 (E_RNA)
where:
Base-Base interactions energy: -396.150
where: short stacking energy: -177.564
Base-Backbone interact. energy: -0.012
local terms energy: -188.879907
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -36.746
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -60.754
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -535.261484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.261484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.207181 (E_RNA)
where:
Base-Base interactions energy: -367.090
where: short stacking energy: -158.543
Base-Backbone interact. energy: -0.208
local terms energy: -175.908568
where:
bonds (distance) C4'-P energy: -33.990
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -50.626
Dist. restrs. and SS energy: 7.946 (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: 5
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -507.146809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.146809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.432226 (E_RNA)
where:
Base-Base interactions energy: -348.805
where: short stacking energy: -141.461
Base-Backbone interact. energy: -0.266
local terms energy: -164.360628
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 6.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -497.541602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.541602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.010072 (E_RNA)
where:
Base-Base interactions energy: -347.485
where: short stacking energy: -149.574
Base-Backbone interact. energy: -0.026
local terms energy: -156.499750
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -473.391835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.247421 (E_RNA)
where:
Base-Base interactions energy: -327.328
where: short stacking energy: -130.835
Base-Backbone interact. energy: 0.944
local terms energy: -154.863828
where:
bonds (distance) C4'-P energy: -36.699
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -35.054
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -399.803944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.803944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.344818 (E_RNA)
where:
Base-Base interactions energy: -259.992
where: short stacking energy: -121.137
Base-Backbone interact. energy: -2.895
local terms energy: -141.457759
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -31.170
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -392.358011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.358011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.093034 (E_RNA)
where:
Base-Base interactions energy: -284.848
where: short stacking energy: -112.010
Base-Backbone interact. energy: -0.587
local terms energy: -113.658795
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -23.441
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -25.101
Dist. restrs. and SS energy: 6.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -339.973042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.973042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.065046 (E_RNA)
where:
Base-Base interactions energy: -215.332
where: short stacking energy: -101.039
Base-Backbone interact. energy: -1.272
local terms energy: -130.460796
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -27.301
Dist. restrs. and SS energy: 7.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -271.447827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.940996 (E_RNA)
where:
Base-Base interactions energy: -173.751
where: short stacking energy: -74.843
Base-Backbone interact. energy: 0.301
local terms energy: -102.491326
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -16.894
tors. eta vs tors. theta energy: -11.484
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -585.258058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.258058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.601953 (E_RNA)
where:
Base-Base interactions energy: -402.267
where: short stacking energy: -174.560
Base-Backbone interact. energy: -0.128
local terms energy: -190.207198
where:
bonds (distance) C4'-P energy: -32.445
bonds (distance) P-C4' energy: -35.488
flat angles C4'-P-C4' energy: -36.354
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -58.742
Dist. restrs. and SS energy: 7.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -574.995362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.995362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.548814 (E_RNA)
where:
Base-Base interactions energy: -394.702
where: short stacking energy: -175.355
Base-Backbone interact. energy: -0.065
local terms energy: -186.781347
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -37.511
flat angles P-C4'-P energy: -31.481
tors. eta vs tors. theta energy: -54.308
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -526.266195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.266195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.152950 (E_RNA)
where:
Base-Base interactions energy: -347.182
where: short stacking energy: -153.633
Base-Backbone interact. energy: -0.054
local terms energy: -185.917197
where:
bonds (distance) C4'-P energy: -39.007
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -53.092
Dist. restrs. and SS energy: 6.887 (S_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: 379
Temperature: 1.050000
Total energy: -514.779120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.586673 (E_RNA)
where:
Base-Base interactions energy: -343.243
where: short stacking energy: -150.426
Base-Backbone interact. energy: -0.332
local terms energy: -178.011843
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -36.460
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -52.812
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -490.299547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.299547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.180705 (E_RNA)
where:
Base-Base interactions energy: -331.547
where: short stacking energy: -142.654
Base-Backbone interact. energy: -0.317
local terms energy: -166.316565
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -33.223
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -43.072
Dist. restrs. and SS energy: 7.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -470.192429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.411814 (E_RNA)
where:
Base-Base interactions energy: -320.014
where: short stacking energy: -142.416
Base-Backbone interact. energy: 0.155
local terms energy: -157.553252
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -42.137
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -377.691591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.437881 (E_RNA)
where:
Base-Base interactions energy: -254.426
where: short stacking energy: -108.908
Base-Backbone interact. energy: -0.316
local terms energy: -129.696331
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -33.804
flat angles C4'-P-C4' energy: -37.004
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -20.066
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -335.258815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.552334 (E_RNA)
where:
Base-Base interactions energy: -216.045
where: short stacking energy: -95.698
Base-Backbone interact. energy: -1.961
local terms energy: -123.546586
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -26.295
Dist. restrs. and SS energy: 6.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -363.387374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.387374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.331894 (E_RNA)
where:
Base-Base interactions energy: -232.029
where: short stacking energy: -99.104
Base-Backbone interact. energy: -0.645
local terms energy: -137.657218
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -26.168
Dist. restrs. and SS energy: 6.945 (S_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: 379
Temperature: 1.350000
Total energy: -258.145981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.602300 (E_RNA)
where:
Base-Base interactions energy: -155.568
where: short stacking energy: -70.181
Base-Backbone interact. energy: 0.534
local terms energy: -110.568592
where:
bonds (distance) C4'-P energy: -14.602
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -22.932
flat angles P-C4'-P energy: -29.016
tors. eta vs tors. theta energy: -10.397
Dist. restrs. and SS energy: 7.456 (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: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -584.718754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.718754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.981161 (E_RNA)
where:
Base-Base interactions energy: -407.045
where: short stacking energy: -189.304
Base-Backbone interact. energy: -0.004
local terms energy: -184.981495
where:
bonds (distance) C4'-P energy: -33.694
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -30.912
tors. eta vs tors. theta energy: -57.682
Dist. restrs. and SS energy: 7.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -571.527181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.527181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.013531 (E_RNA)
where:
Base-Base interactions energy: -402.338
where: short stacking energy: -182.647
Base-Backbone interact. energy: -0.024
local terms energy: -175.651451
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -58.791
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -533.146937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.543315 (E_RNA)
where:
Base-Base interactions energy: -363.202
where: short stacking energy: -147.927
Base-Backbone interact. energy: -0.157
local terms energy: -176.184464
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -37.585
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 6.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -523.655983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.553035 (E_RNA)
where:
Base-Base interactions energy: -351.095
where: short stacking energy: -162.930
Base-Backbone interact. energy: -0.332
local terms energy: -179.125981
where:
bonds (distance) C4'-P energy: -32.622
bonds (distance) P-C4' energy: -34.853
flat angles C4'-P-C4' energy: -37.753
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 6.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -506.130835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.130835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.729020 (E_RNA)
where:
Base-Base interactions energy: -339.508
where: short stacking energy: -144.941
Base-Backbone interact. energy: -0.457
local terms energy: -172.764451
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -36.339
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -411.102606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.102606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.470129 (E_RNA)
where:
Base-Base interactions energy: -274.213
where: short stacking energy: -114.270
Base-Backbone interact. energy: -0.741
local terms energy: -143.516536
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -32.614
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -396.338770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.073764 (E_RNA)
where:
Base-Base interactions energy: -259.121
where: short stacking energy: -119.645
Base-Backbone interact. energy: 1.262
local terms energy: -144.214947
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -26.554
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -39.876
Dist. restrs. and SS energy: 5.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -323.928491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.928491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.160946 (E_RNA)
where:
Base-Base interactions energy: -209.065
where: short stacking energy: -90.583
Base-Backbone interact. energy: -0.335
local terms energy: -122.974132
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -350.078927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.078927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.400670 (E_RNA)
where:
Base-Base interactions energy: -228.350
where: short stacking energy: -93.854
Base-Backbone interact. energy: -0.326
local terms energy: -130.251424
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -28.217
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -260.668508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.668508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.318151 (E_RNA)
where:
Base-Base interactions energy: -155.781
where: short stacking energy: -69.885
Base-Backbone interact. energy: -0.817
local terms energy: -112.720321
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -23.433
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -20.030
Dist. restrs. and SS energy: 8.650 (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: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -586.926711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.926711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.811547 (E_RNA)
where:
Base-Base interactions energy: -398.692
where: short stacking energy: -182.009
Base-Backbone interact. energy: -0.103
local terms energy: -195.017096
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -34.872
flat angles C4'-P-C4' energy: -39.098
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -54.656
Dist. restrs. and SS energy: 6.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -568.566587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.380829 (E_RNA)
where:
Base-Base interactions energy: -395.826
where: short stacking energy: -173.114
Base-Backbone interact. energy: -0.004
local terms energy: -179.550870
where:
bonds (distance) C4'-P energy: -33.352
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -38.877
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -59.734
Dist. restrs. and SS energy: 6.814 (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: 5
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -523.362039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.362039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.361946 (E_RNA)
where:
Base-Base interactions energy: -344.776
where: short stacking energy: -164.021
Base-Backbone interact. energy: -0.494
local terms energy: -185.091726
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -27.245
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -513.294871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.294871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.563667 (E_RNA)
where:
Base-Base interactions energy: -355.800
where: short stacking energy: -152.851
Base-Backbone interact. energy: -0.992
local terms energy: -163.772310
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -13.527
tors. eta vs tors. theta energy: -52.219
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -511.305946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.305946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.570997 (E_RNA)
where:
Base-Base interactions energy: -353.750
where: short stacking energy: -143.609
Base-Backbone interact. energy: -0.257
local terms energy: -163.563979
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -440.473343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.094837 (E_RNA)
where:
Base-Base interactions energy: -288.225
where: short stacking energy: -125.631
Base-Backbone interact. energy: -1.749
local terms energy: -158.120422
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 7.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -409.065528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.065528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.507750 (E_RNA)
where:
Base-Base interactions energy: -274.903
where: short stacking energy: -124.851
Base-Backbone interact. energy: -0.710
local terms energy: -139.894141
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -36.206
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 6.442 (S_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: 381
Temperature: 1.250000
Total energy: -374.773583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.526007 (E_RNA)
where:
Base-Base interactions energy: -248.914
where: short stacking energy: -113.250
Base-Backbone interact. energy: -0.519
local terms energy: -132.093329
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -30.399
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -296.444144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.701355 (E_RNA)
where:
Base-Base interactions energy: -186.861
where: short stacking energy: -70.816
Base-Backbone interact. energy: -0.672
local terms energy: -115.167845
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -14.840
Dist. restrs. and SS energy: 6.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -243.866771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.679557 (E_RNA)
where:
Base-Base interactions energy: -151.830
where: short stacking energy: -64.443
Base-Backbone interact. energy: 0.443
local terms energy: -100.292240
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -5.333
Dist. restrs. and SS energy: 7.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -591.029094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.414203 (E_RNA)
where:
Base-Base interactions energy: -416.749
where: short stacking energy: -177.094
Base-Backbone interact. energy: -0.679
local terms energy: -179.986015
where:
bonds (distance) C4'-P energy: -35.214
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -36.949
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -55.040
Dist. restrs. and SS energy: 6.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -571.564259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.564259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.234780 (E_RNA)
where:
Base-Base interactions energy: -403.977
where: short stacking energy: -176.224
Base-Backbone interact. energy: -0.022
local terms energy: -174.235354
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -38.160
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -53.851
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -512.379026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.379026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.006012 (E_RNA)
where:
Base-Base interactions energy: -355.712
where: short stacking energy: -152.964
Base-Backbone interact. energy: -0.361
local terms energy: -163.933074
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -31.644
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 7.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -527.667269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.667269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.095734 (E_RNA)
where:
Base-Base interactions energy: -352.493
where: short stacking energy: -158.940
Base-Backbone interact. energy: -0.726
local terms energy: -180.877076
where:
bonds (distance) C4'-P energy: -32.927
bonds (distance) P-C4' energy: -37.923
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -52.341
Dist. restrs. and SS energy: 6.428 (S_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: 382
Temperature: 1.100000
Total energy: -515.709424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.709424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.234593 (E_RNA)
where:
Base-Base interactions energy: -363.303
where: short stacking energy: -161.154
Base-Backbone interact. energy: -0.199
local terms energy: -158.732442
where:
bonds (distance) C4'-P energy: -32.694
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 6.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -446.981456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.981456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.293297 (E_RNA)
where:
Base-Base interactions energy: -301.485
where: short stacking energy: -120.676
Base-Backbone interact. energy: -0.235
local terms energy: -151.573115
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -38.036
Dist. restrs. and SS energy: 6.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -397.153608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.153608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.555697 (E_RNA)
where:
Base-Base interactions energy: -270.040
where: short stacking energy: -124.338
Base-Backbone interact. energy: -0.489
local terms energy: -132.026970
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -24.638
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -27.422
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -385.090685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.090685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.638325 (E_RNA)
where:
Base-Base interactions energy: -256.913
where: short stacking energy: -120.043
Base-Backbone interact. energy: -0.345
local terms energy: -134.380375
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -21.617
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -31.257
Dist. restrs. and SS energy: 6.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -239.172552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.665103 (E_RNA)
where:
Base-Base interactions energy: -130.834
where: short stacking energy: -69.117
Base-Backbone interact. energy: -0.574
local terms energy: -114.946725
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -17.447
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -282.921911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.265976 (E_RNA)
where:
Base-Base interactions energy: -169.092
where: short stacking energy: -71.167
Base-Backbone interact. energy: 1.764
local terms energy: -123.937650
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -18.295
Dist. restrs. and SS energy: 8.344 (S_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: 383
Temperature: 0.900000
Total energy: -575.155935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.155935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.429173 (E_RNA)
where:
Base-Base interactions energy: -401.489
where: short stacking energy: -173.362
Base-Backbone interact. energy: -0.163
local terms energy: -180.777184
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -39.839
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -53.220
Dist. restrs. and SS energy: 7.273 (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: 383
Temperature: 0.950000
Total energy: -570.668973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.684986 (E_RNA)
where:
Base-Base interactions energy: -386.272
where: short stacking energy: -173.634
Base-Backbone interact. energy: -0.588
local terms energy: -189.824409
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -28.204
tors. eta vs tors. theta energy: -58.752
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -536.085132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.055355 (E_RNA)
where:
Base-Base interactions energy: -366.504
where: short stacking energy: -153.314
Base-Backbone interact. energy: 1.571
local terms energy: -178.122749
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -54.189
Dist. restrs. and SS energy: 6.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -507.618187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.321960 (E_RNA)
where:
Base-Base interactions energy: -347.070
where: short stacking energy: -154.076
Base-Backbone interact. energy: -0.328
local terms energy: -166.923982
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -37.628
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -54.121
Dist. restrs. and SS energy: 6.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -501.782458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.782458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.163736 (E_RNA)
where:
Base-Base interactions energy: -336.960
where: short stacking energy: -148.651
Base-Backbone interact. energy: -0.422
local terms energy: -170.782426
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -36.066
flat angles C4'-P-C4' energy: -43.359
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -39.310
Dist. restrs. and SS energy: 6.381 (S_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: 383
Temperature: 1.150000
Total energy: -427.529812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.529812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.089188 (E_RNA)
where:
Base-Base interactions energy: -285.894
where: short stacking energy: -123.312
Base-Backbone interact. energy: -0.373
local terms energy: -147.821634
where:
bonds (distance) C4'-P energy: -33.857
bonds (distance) P-C4' energy: -19.759
flat angles C4'-P-C4' energy: -37.292
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -34.753
Dist. restrs. and SS energy: 6.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -381.914961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.914961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.247228 (E_RNA)
where:
Base-Base interactions energy: -246.029
where: short stacking energy: -107.945
Base-Backbone interact. energy: -0.249
local terms energy: -141.969790
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -28.259
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -385.542706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.646337 (E_RNA)
where:
Base-Base interactions energy: -238.583
where: short stacking energy: -113.496
Base-Backbone interact. energy: -0.464
local terms energy: -153.599615
where:
bonds (distance) C4'-P energy: -40.808
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -17.706
tors. eta vs tors. theta energy: -32.165
Dist. restrs. and SS energy: 7.104 (S_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: -273.612137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.612137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.278507 (E_RNA)
where:
Base-Base interactions energy: -159.412
where: short stacking energy: -88.847
Base-Backbone interact. energy: -0.099
local terms energy: -117.768292
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -15.156
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: 383
Temperature: 1.350000
Total energy: -269.205897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.205897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.514916 (E_RNA)
where:
Base-Base interactions energy: -168.967
where: short stacking energy: -80.188
Base-Backbone interact. energy: -0.368
local terms energy: -105.180278
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -15.519
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -13.588
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -577.057877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.064651 (E_RNA)
where:
Base-Base interactions energy: -403.522
where: short stacking energy: -179.794
Base-Backbone interact. energy: -1.417
local terms energy: -178.126437
where:
bonds (distance) C4'-P energy: -31.740
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -35.669
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -57.243
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: 2, replica: 9
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -559.839088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.839088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.004820 (E_RNA)
where:
Base-Base interactions energy: -381.762
where: short stacking energy: -163.728
Base-Backbone interact. energy: -1.258
local terms energy: -183.985431
where:
bonds (distance) C4'-P energy: -32.250
bonds (distance) P-C4' energy: -36.180
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -56.038
Dist. restrs. and SS energy: 7.166 (S_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: -536.065273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.065273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.662172 (E_RNA)
where:
Base-Base interactions energy: -361.432
where: short stacking energy: -169.973
Base-Backbone interact. energy: -0.492
local terms energy: -179.738174
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -36.476
flat angles C4'-P-C4' energy: -39.321
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -51.410
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -501.358842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.354979 (E_RNA)
where:
Base-Base interactions energy: -339.350
where: short stacking energy: -145.593
Base-Backbone interact. energy: -0.078
local terms energy: -168.927309
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -38.548
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 6.996 (S_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: 384
Temperature: 1.100000
Total energy: -512.600761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.600761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.808469 (E_RNA)
where:
Base-Base interactions energy: -358.137
where: short stacking energy: -138.883
Base-Backbone interact. energy: -0.201
local terms energy: -161.470576
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -27.398
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -421.038399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.969144 (E_RNA)
where:
Base-Base interactions energy: -261.285
where: short stacking energy: -116.844
Base-Backbone interact. energy: -0.023
local terms energy: -166.660522
where:
bonds (distance) C4'-P energy: -39.290
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -25.842
tors. eta vs tors. theta energy: -33.446
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -437.396699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.384898 (E_RNA)
where:
Base-Base interactions energy: -287.923
where: short stacking energy: -112.710
Base-Backbone interact. energy: -0.090
local terms energy: -156.371343
where:
bonds (distance) C4'-P energy: -36.428
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -39.320
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -23.017
Dist. restrs. and SS energy: 6.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -394.237505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.237505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.185957 (E_RNA)
where:
Base-Base interactions energy: -269.970
where: short stacking energy: -114.424
Base-Backbone interact. energy: -0.198
local terms energy: -130.018237
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -33.371
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -7.393
tors. eta vs tors. theta energy: -32.675
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -277.129386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.129386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.688460 (E_RNA)
where:
Base-Base interactions energy: -165.402
where: short stacking energy: -93.539
Base-Backbone interact. energy: -0.270
local terms energy: -117.016520
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -8.822
tors. eta vs tors. theta energy: -21.778
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -262.947423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.947423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.740262 (E_RNA)
where:
Base-Base interactions energy: -173.930
where: short stacking energy: -62.733
Base-Backbone interact. energy: -1.140
local terms energy: -95.669648
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -25.274
flat angles C4'-P-C4' energy: -16.642
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -6.013
Dist. restrs. and SS energy: 7.793 (S_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: 385
Temperature: 0.900000
Total energy: -573.231888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.231888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.757336 (E_RNA)
where:
Base-Base interactions energy: -395.320
where: short stacking energy: -180.594
Base-Backbone interact. energy: -0.234
local terms energy: -184.202732
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -58.937
Dist. restrs. and SS energy: 6.525 (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: 9
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -584.860123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.860123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.561535 (E_RNA)
where:
Base-Base interactions energy: -415.438
where: short stacking energy: -183.565
Base-Backbone interact. energy: 0.053
local terms energy: -176.176453
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -52.767
Dist. restrs. and SS energy: 6.701 (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: 5
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -526.287622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.287622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.691262 (E_RNA)
where:
Base-Base interactions energy: -369.155
where: short stacking energy: -162.748
Base-Backbone interact. energy: -0.442
local terms energy: -163.094444
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -505.443618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.443618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.892984 (E_RNA)
where:
Base-Base interactions energy: -360.178
where: short stacking energy: -164.515
Base-Backbone interact. energy: -0.334
local terms energy: -151.381177
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -47.264
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -503.695507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.695507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.172009 (E_RNA)
where:
Base-Base interactions energy: -355.973
where: short stacking energy: -145.098
Base-Backbone interact. energy: -0.161
local terms energy: -154.037855
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -47.449
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -421.816678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.142812 (E_RNA)
where:
Base-Base interactions energy: -276.530
where: short stacking energy: -122.845
Base-Backbone interact. energy: -0.208
local terms energy: -151.404356
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -33.091
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -447.766836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.778717 (E_RNA)
where:
Base-Base interactions energy: -301.603
where: short stacking energy: -144.193
Base-Backbone interact. energy: -0.594
local terms energy: -153.023430
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -39.886
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -381.377911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.977399 (E_RNA)
where:
Base-Base interactions energy: -241.424
where: short stacking energy: -114.512
Base-Backbone interact. energy: 0.236
local terms energy: -146.789985
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -36.338
Dist. restrs. and SS energy: 6.599 (S_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: -250.702794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.702794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.624033 (E_RNA)
where:
Base-Base interactions energy: -150.047
where: short stacking energy: -67.408
Base-Backbone interact. energy: 3.897
local terms energy: -112.473929
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -7.256
tors. eta vs tors. theta energy: -13.381
Dist. restrs. and SS energy: 7.921 (S_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: 385
Temperature: 1.350000
Total energy: -292.128721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.489701 (E_RNA)
where:
Base-Base interactions energy: -194.720
where: short stacking energy: -86.002
Base-Backbone interact. energy: -1.877
local terms energy: -104.892075
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -22.958
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -11.095
Dist. restrs. and SS energy: 9.361 (S_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: 386
Temperature: 0.900000
Total energy: -574.680733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.680733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.281908 (E_RNA)
where:
Base-Base interactions energy: -401.793
where: short stacking energy: -176.952
Base-Backbone interact. energy: -0.047
local terms energy: -180.527726
where:
bonds (distance) C4'-P energy: -37.204
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -37.498
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -49.911
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -576.364842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.364842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.779530 (E_RNA)
where:
Base-Base interactions energy: -390.038
where: short stacking energy: -166.422
Base-Backbone interact. energy: -0.125
local terms energy: -193.616510
where:
bonds (distance) C4'-P energy: -35.870
bonds (distance) P-C4' energy: -34.040
flat angles C4'-P-C4' energy: -41.597
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 7.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -539.900361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.859262 (E_RNA)
where:
Base-Base interactions energy: -370.419
where: short stacking energy: -168.170
Base-Backbone interact. energy: -0.124
local terms energy: -176.316119
where:
bonds (distance) C4'-P energy: -31.046
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -38.488
flat angles P-C4'-P energy: -27.901
tors. eta vs tors. theta energy: -48.128
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -520.835170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.835170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.735598 (E_RNA)
where:
Base-Base interactions energy: -357.942
where: short stacking energy: -160.337
Base-Backbone interact. energy: -0.376
local terms energy: -169.417390
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -32.013
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -49.943
Dist. restrs. and SS energy: 6.900 (S_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: 386
Temperature: 1.100000
Total energy: -488.723345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.723345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.758750 (E_RNA)
where:
Base-Base interactions energy: -334.012
where: short stacking energy: -138.639
Base-Backbone interact. energy: -0.128
local terms energy: -161.618470
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 7.035 (S_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: 386
Temperature: 1.150000
Total energy: -407.940899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.940899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.223906 (E_RNA)
where:
Base-Base interactions energy: -268.140
where: short stacking energy: -122.940
Base-Backbone interact. energy: -0.101
local terms energy: -146.983116
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -33.923
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -393.674984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.674984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.143652 (E_RNA)
where:
Base-Base interactions energy: -259.676
where: short stacking energy: -115.425
Base-Backbone interact. energy: 0.534
local terms energy: -142.001214
where:
bonds (distance) C4'-P energy: -33.872
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -36.374
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -419.887391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.654108 (E_RNA)
where:
Base-Base interactions energy: -292.314
where: short stacking energy: -140.942
Base-Backbone interact. energy: -0.196
local terms energy: -133.143153
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -38.779
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -265.768899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.768899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.093716 (E_RNA)
where:
Base-Base interactions energy: -152.681
where: short stacking energy: -70.768
Base-Backbone interact. energy: -0.180
local terms energy: -120.232425
where:
bonds (distance) C4'-P energy: -36.455
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -14.244
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -264.909375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.909375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.602739 (E_RNA)
where:
Base-Base interactions energy: -158.661
where: short stacking energy: -90.157
Base-Backbone interact. energy: -1.797
local terms energy: -113.145325
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -16.702
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -15.094
Dist. restrs. and SS energy: 8.693 (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: 9
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -586.588676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.588676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.681958 (E_RNA)
where:
Base-Base interactions energy: -403.925
where: short stacking energy: -173.607
Base-Backbone interact. energy: -0.093
local terms energy: -189.664773
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -35.629
flat angles C4'-P-C4' energy: -38.714
flat angles P-C4'-P energy: -27.761
tors. eta vs tors. theta energy: -57.874
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -567.861229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.664439 (E_RNA)
where:
Base-Base interactions energy: -382.926
where: short stacking energy: -170.592
Base-Backbone interact. energy: -0.085
local terms energy: -191.653239
where:
bonds (distance) C4'-P energy: -35.059
bonds (distance) P-C4' energy: -36.805
flat angles C4'-P-C4' energy: -35.075
flat angles P-C4'-P energy: -30.842
tors. eta vs tors. theta energy: -53.872
Dist. restrs. and SS energy: 6.803 (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: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -550.904129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.821703 (E_RNA)
where:
Base-Base interactions energy: -384.003
where: short stacking energy: -175.510
Base-Backbone interact. energy: -0.562
local terms energy: -172.256964
where:
bonds (distance) C4'-P energy: -31.144
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -53.727
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: 4, replica: 5
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -520.022434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.022434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.249119 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -152.684
Base-Backbone interact. energy: -0.570
local terms energy: -168.394024
where:
bonds (distance) C4'-P energy: -28.174
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 7.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -496.938343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.938343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.377116 (E_RNA)
where:
Base-Base interactions energy: -335.460
where: short stacking energy: -145.362
Base-Backbone interact. energy: -0.589
local terms energy: -168.328088
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -40.948
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -47.539
Dist. restrs. and SS energy: 7.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -412.492671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.741182 (E_RNA)
where:
Base-Base interactions energy: -262.003
where: short stacking energy: -119.937
Base-Backbone interact. energy: -0.359
local terms energy: -156.379816
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -33.758
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -27.644
tors. eta vs tors. theta energy: -33.877
Dist. restrs. and SS energy: 6.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -411.460903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.460903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.709692 (E_RNA)
where:
Base-Base interactions energy: -259.486
where: short stacking energy: -119.000
Base-Backbone interact. energy: -0.167
local terms energy: -158.057630
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -36.250
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -40.124
Dist. restrs. and SS energy: 6.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -387.267993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.267993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.116974 (E_RNA)
where:
Base-Base interactions energy: -262.411
where: short stacking energy: -112.966
Base-Backbone interact. energy: -0.241
local terms energy: -130.464948
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -30.411
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -281.139737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.139737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.601419 (E_RNA)
where:
Base-Base interactions energy: -167.700
where: short stacking energy: -76.507
Base-Backbone interact. energy: -0.023
local terms energy: -119.879257
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -32.141
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -13.639
tors. eta vs tors. theta energy: -14.339
Dist. restrs. and SS energy: 6.462 (S_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: 387
Temperature: 1.350000
Total energy: -262.500952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.781827 (E_RNA)
where:
Base-Base interactions energy: -161.245
where: short stacking energy: -76.713
Base-Backbone interact. energy: -0.367
local terms energy: -106.169331
where:
bonds (distance) C4'-P energy: -34.224
bonds (distance) P-C4' energy: -12.492
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -13.728
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -580.881298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.881298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.914856 (E_RNA)
where:
Base-Base interactions energy: -397.433
where: short stacking energy: -178.814
Base-Backbone interact. energy: 1.110
local terms energy: -191.592402
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -34.765
flat angles C4'-P-C4' energy: -42.029
flat angles P-C4'-P energy: -24.513
tors. eta vs tors. theta energy: -57.790
Dist. restrs. and SS energy: 7.034 (S_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: 388
Temperature: 0.950000
Total energy: -553.357343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.357343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.386233 (E_RNA)
where:
Base-Base interactions energy: -389.769
where: short stacking energy: -165.740
Base-Backbone interact. energy: -0.205
local terms energy: -170.412204
where:
bonds (distance) C4'-P energy: -33.144
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -38.494
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -54.674
Dist. restrs. and SS energy: 7.029 (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: 388
Temperature: 1.000000
Total energy: -537.941192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.324468 (E_RNA)
where:
Base-Base interactions energy: -371.504
where: short stacking energy: -141.795
Base-Backbone interact. energy: -1.079
local terms energy: -172.740666
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -34.844
flat angles C4'-P-C4' energy: -38.809
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -41.261
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -525.990694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.141978 (E_RNA)
where:
Base-Base interactions energy: -361.210
where: short stacking energy: -171.735
Base-Backbone interact. energy: 0.412
local terms energy: -173.343677
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -54.740
Dist. restrs. and SS energy: 8.151 (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: 3
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -426.914087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.914087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.357306 (E_RNA)
where:
Base-Base interactions energy: -288.640
where: short stacking energy: -123.945
Base-Backbone interact. energy: 0.975
local terms energy: -146.692376
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -26.151
flat angles C4'-P-C4' energy: -35.922
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -38.210
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -494.612976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.612976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.704038 (E_RNA)
where:
Base-Base interactions energy: -336.994
where: short stacking energy: -150.100
Base-Backbone interact. energy: -0.003
local terms energy: -163.707262
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 6.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -422.478265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.478265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.782141 (E_RNA)
where:
Base-Base interactions energy: -290.189
where: short stacking energy: -127.789
Base-Backbone interact. energy: -0.635
local terms energy: -137.958261
where:
bonds (distance) C4'-P energy: -19.787
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -35.564
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -397.854559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.854559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.962896 (E_RNA)
where:
Base-Base interactions energy: -264.620
where: short stacking energy: -101.308
Base-Backbone interact. energy: 0.074
local terms energy: -139.416721
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -28.674
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -274.080983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.080983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.308948 (E_RNA)
where:
Base-Base interactions energy: -159.442
where: short stacking energy: -71.021
Base-Backbone interact. energy: -0.627
local terms energy: -120.239601
where:
bonds (distance) C4'-P energy: -28.439
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -13.619
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -303.285783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.285783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.804765 (E_RNA)
where:
Base-Base interactions energy: -184.085
where: short stacking energy: -87.808
Base-Backbone interact. energy: -0.380
local terms energy: -124.339475
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -19.479
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -576.174751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.174751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.656055 (E_RNA)
where:
Base-Base interactions energy: -396.809
where: short stacking energy: -177.214
Base-Backbone interact. energy: -0.009
local terms energy: -185.838154
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -39.793
flat angles P-C4'-P energy: -28.425
tors. eta vs tors. theta energy: -55.985
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -516.395290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.789679 (E_RNA)
where:
Base-Base interactions energy: -363.307
where: short stacking energy: -157.029
Base-Backbone interact. energy: -2.973
local terms energy: -156.509638
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -536.234661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.234661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.500688 (E_RNA)
where:
Base-Base interactions energy: -376.267
where: short stacking energy: -162.436
Base-Backbone interact. energy: -0.548
local terms energy: -166.685508
where:
bonds (distance) C4'-P energy: -22.556
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 7.266 (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: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -537.480657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.567611 (E_RNA)
where:
Base-Base interactions energy: -373.110
where: short stacking energy: -163.894
Base-Backbone interact. energy: -1.200
local terms energy: -170.257526
where:
bonds (distance) C4'-P energy: -35.288
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -51.874
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -435.335247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.335247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.166041 (E_RNA)
where:
Base-Base interactions energy: -285.269
where: short stacking energy: -137.144
Base-Backbone interact. energy: -0.531
local terms energy: -157.930698
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -39.272
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -485.431235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.431235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.092047 (E_RNA)
where:
Base-Base interactions energy: -334.276
where: short stacking energy: -139.552
Base-Backbone interact. energy: -1.159
local terms energy: -156.656887
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -38.436
flat angles P-C4'-P energy: -14.680
tors. eta vs tors. theta energy: -44.266
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -384.099501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.099501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.547088 (E_RNA)
where:
Base-Base interactions energy: -244.750
where: short stacking energy: -108.768
Base-Backbone interact. energy: -0.774
local terms energy: -145.023086
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -27.126
Dist. restrs. and SS energy: 6.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -405.153528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.153528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.104966 (E_RNA)
where:
Base-Base interactions energy: -277.233
where: short stacking energy: -119.290
Base-Backbone interact. energy: -0.508
local terms energy: -133.364121
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -23.970
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -29.255
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -252.933426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.933426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.864703 (E_RNA)
where:
Base-Base interactions energy: -166.839
where: short stacking energy: -63.229
Base-Backbone interact. energy: -1.396
local terms energy: -95.629783
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: -2.093
Dist. restrs. and SS energy: 10.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -275.119892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.119892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.520264 (E_RNA)
where:
Base-Base interactions energy: -169.016
where: short stacking energy: -84.414
Base-Backbone interact. energy: -0.371
local terms energy: -116.707962
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -16.146
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -572.046897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.046897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.310855 (E_RNA)
where:
Base-Base interactions energy: -396.900
where: short stacking energy: -169.186
Base-Backbone interact. energy: -0.587
local terms energy: -181.824304
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -28.667
tors. eta vs tors. theta energy: -52.308
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -513.044558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.044558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.592698 (E_RNA)
where:
Base-Base interactions energy: -366.447
where: short stacking energy: -140.229
Base-Backbone interact. energy: -0.382
local terms energy: -152.764453
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -38.755
Dist. restrs. and SS energy: 6.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -536.456968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.456968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.327179 (E_RNA)
where:
Base-Base interactions energy: -372.418
where: short stacking energy: -148.183
Base-Backbone interact. energy: -0.158
local terms energy: -170.751310
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 6.870 (S_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: 390
Temperature: 1.050000
Total energy: -534.914276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.914276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.244643 (E_RNA)
where:
Base-Base interactions energy: -361.863
where: short stacking energy: -167.426
Base-Backbone interact. energy: -0.311
local terms energy: -181.071028
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -36.555
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -54.631
Dist. restrs. and SS energy: 8.330 (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: 390
Temperature: 1.100000
Total energy: -491.720651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.720651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.984386 (E_RNA)
where:
Base-Base interactions energy: -339.544
where: short stacking energy: -159.834
Base-Backbone interact. energy: -0.009
local terms energy: -158.431091
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 6.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -415.423018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.423018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.728477 (E_RNA)
where:
Base-Base interactions energy: -273.605
where: short stacking energy: -122.862
Base-Backbone interact. energy: -0.301
local terms energy: -147.822247
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -28.433
Dist. restrs. and SS energy: 6.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -408.734650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.149875 (E_RNA)
where:
Base-Base interactions energy: -274.987
where: short stacking energy: -123.417
Base-Backbone interact. energy: -1.017
local terms energy: -139.145546
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -34.897
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -29.716
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -373.819817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.533476 (E_RNA)
where:
Base-Base interactions energy: -248.253
where: short stacking energy: -117.709
Base-Backbone interact. energy: -0.486
local terms energy: -131.795001
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -23.476
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -36.624
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -286.903109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.903109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.363687 (E_RNA)
where:
Base-Base interactions energy: -182.479
where: short stacking energy: -90.407
Base-Backbone interact. energy: 0.745
local terms energy: -109.629435
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -19.390
Dist. restrs. and SS energy: 4.461 (S_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: 390
Temperature: 1.350000
Total energy: -212.679487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.679487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.878516 (E_RNA)
where:
Base-Base interactions energy: -105.473
where: short stacking energy: -62.254
Base-Backbone interact. energy: -0.713
local terms energy: -111.691980
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -36.909
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -4.620
Dist. restrs. and SS energy: 5.199 (S_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: 391
Temperature: 0.900000
Total energy: -576.189167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.189167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.448523 (E_RNA)
where:
Base-Base interactions energy: -401.216
where: short stacking energy: -173.496
Base-Backbone interact. energy: -0.904
local terms energy: -182.328854
where:
bonds (distance) C4'-P energy: -33.783
bonds (distance) P-C4' energy: -37.642
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -51.954
Dist. restrs. and SS energy: 8.259 (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: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -570.719832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.493798 (E_RNA)
where:
Base-Base interactions energy: -391.751
where: short stacking energy: -176.390
Base-Backbone interact. energy: -0.040
local terms energy: -185.702240
where:
bonds (distance) C4'-P energy: -37.607
bonds (distance) P-C4' energy: -36.134
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -24.725
tors. eta vs tors. theta energy: -50.667
Dist. restrs. and SS energy: 6.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -515.382638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.382638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.216804 (E_RNA)
where:
Base-Base interactions energy: -333.926
where: short stacking energy: -150.580
Base-Backbone interact. energy: 0.002
local terms energy: -188.293293
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -40.075
flat angles P-C4'-P energy: -31.721
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -505.161616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.161616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.951155 (E_RNA)
where:
Base-Base interactions energy: -360.739
where: short stacking energy: -158.439
Base-Backbone interact. energy: -0.080
local terms energy: -151.131527
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -526.759467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.759467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.001813 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -168.551
Base-Backbone interact. energy: 0.004
local terms energy: -175.720475
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -57.540
Dist. restrs. and SS energy: 7.242 (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: 10
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -410.659945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.659945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.761585 (E_RNA)
where:
Base-Base interactions energy: -271.012
where: short stacking energy: -126.766
Base-Backbone interact. energy: -0.444
local terms energy: -146.600797
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -35.952
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -403.237523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.237523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.432334 (E_RNA)
where:
Base-Base interactions energy: -263.451
where: short stacking energy: -128.116
Base-Backbone interact. energy: -0.309
local terms energy: -146.673152
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -31.883
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -382.310797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.310797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.353547 (E_RNA)
where:
Base-Base interactions energy: -235.612
where: short stacking energy: -110.120
Base-Backbone interact. energy: -0.140
local terms energy: -153.832188
where:
bonds (distance) C4'-P energy: -34.096
bonds (distance) P-C4' energy: -36.929
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -31.766
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -299.426933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.426933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.239316 (E_RNA)
where:
Base-Base interactions energy: -182.042
where: short stacking energy: -87.920
Base-Backbone interact. energy: -0.482
local terms energy: -122.716130
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -12.594
Dist. restrs. and SS energy: 5.812 (S_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: 391
Temperature: 1.350000
Total energy: -264.724723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.021773 (E_RNA)
where:
Base-Base interactions energy: -154.813
where: short stacking energy: -75.960
Base-Backbone interact. energy: -0.480
local terms energy: -118.728705
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 9.297 (S_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: 392
Temperature: 0.900000
Total energy: -573.543484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.028328 (E_RNA)
where:
Base-Base interactions energy: -386.389
where: short stacking energy: -164.571
Base-Backbone interact. energy: -0.561
local terms energy: -193.078569
where:
bonds (distance) C4'-P energy: -38.396
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -37.908
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -51.738
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -566.830145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.830145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.829182 (E_RNA)
where:
Base-Base interactions energy: -393.703
where: short stacking energy: -159.742
Base-Backbone interact. energy: -0.440
local terms energy: -179.685969
where:
bonds (distance) C4'-P energy: -33.188
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -54.052
Dist. restrs. and SS energy: 6.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -520.309880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.536954 (E_RNA)
where:
Base-Base interactions energy: -361.606
where: short stacking energy: -142.209
Base-Backbone interact. energy: -0.469
local terms energy: -166.462071
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -43.947
Dist. restrs. and SS energy: 8.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -505.268033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.295141 (E_RNA)
where:
Base-Base interactions energy: -347.320
where: short stacking energy: -147.289
Base-Backbone interact. energy: -0.064
local terms energy: -165.910790
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -35.038
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 8.027 (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: 392
Temperature: 1.100000
Total energy: -501.373621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.909216 (E_RNA)
where:
Base-Base interactions energy: -331.499
where: short stacking energy: -154.319
Base-Backbone interact. energy: -0.152
local terms energy: -176.258431
where:
bonds (distance) C4'-P energy: -36.539
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -52.131
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -424.283088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.016316 (E_RNA)
where:
Base-Base interactions energy: -287.132
where: short stacking energy: -123.209
Base-Backbone interact. energy: 1.262
local terms energy: -145.145913
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -32.443
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -33.308
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -401.216923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.401796 (E_RNA)
where:
Base-Base interactions energy: -280.914
where: short stacking energy: -121.073
Base-Backbone interact. energy: -0.526
local terms energy: -126.962191
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -22.698
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -33.559
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -394.081856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.081856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.619420 (E_RNA)
where:
Base-Base interactions energy: -258.676
where: short stacking energy: -99.770
Base-Backbone interact. energy: 0.688
local terms energy: -142.631366
where:
bonds (distance) C4'-P energy: -35.168
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -27.973
tors. eta vs tors. theta energy: -22.988
Dist. restrs. and SS energy: 6.538 (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: 4
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -323.199956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.199956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.522002 (E_RNA)
where:
Base-Base interactions energy: -212.915
where: short stacking energy: -96.229
Base-Backbone interact. energy: -0.821
local terms energy: -116.786546
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -16.549
tors. eta vs tors. theta energy: -16.039
Dist. restrs. and SS energy: 7.322 (S_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: 392
Temperature: 1.350000
Total energy: -267.416948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.416948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.101778 (E_RNA)
where:
Base-Base interactions energy: -154.647
where: short stacking energy: -72.403
Base-Backbone interact. energy: -0.369
local terms energy: -123.086040
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -13.317
Dist. restrs. and SS energy: 10.685 (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: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -579.769070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.769070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.160649 (E_RNA)
where:
Base-Base interactions energy: -400.234
where: short stacking energy: -180.193
Base-Backbone interact. energy: 1.036
local terms energy: -189.102643
where:
bonds (distance) C4'-P energy: -36.546
bonds (distance) P-C4' energy: -37.953
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -52.930
Dist. restrs. and SS energy: 7.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -575.849678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.849678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.741649 (E_RNA)
where:
Base-Base interactions energy: -398.708
where: short stacking energy: -166.860
Base-Backbone interact. energy: -0.275
local terms energy: -183.759426
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -35.713
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -55.319
Dist. restrs. and SS energy: 6.892 (S_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: 393
Temperature: 1.000000
Total energy: -526.627882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.627882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.650872 (E_RNA)
where:
Base-Base interactions energy: -355.766
where: short stacking energy: -165.183
Base-Backbone interact. energy: -0.360
local terms energy: -176.524467
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -34.859
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -60.215
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -518.177978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.177978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.560667 (E_RNA)
where:
Base-Base interactions energy: -356.240
where: short stacking energy: -157.793
Base-Backbone interact. energy: -0.089
local terms energy: -168.231331
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -36.183
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -47.329
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -487.029486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989622 (E_RNA)
where:
Base-Base interactions energy: -329.275
where: short stacking energy: -143.431
Base-Backbone interact. energy: -1.264
local terms energy: -163.450904
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -36.351
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -49.832
Dist. restrs. and SS energy: 6.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -416.225600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.225600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.775207 (E_RNA)
where:
Base-Base interactions energy: -280.012
where: short stacking energy: -127.675
Base-Backbone interact. energy: 1.036
local terms energy: -142.798982
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -35.603
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -395.240150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.240150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.481716 (E_RNA)
where:
Base-Base interactions energy: -263.830
where: short stacking energy: -124.812
Base-Backbone interact. energy: -0.152
local terms energy: -137.499741
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -38.634
Dist. restrs. and SS energy: 6.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -314.612487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.094971 (E_RNA)
where:
Base-Base interactions energy: -186.818
where: short stacking energy: -87.540
Base-Backbone interact. energy: -3.414
local terms energy: -132.862655
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -34.463
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -24.761
Dist. restrs. and SS energy: 8.482 (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: 3
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -360.669881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.669881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.922380 (E_RNA)
where:
Base-Base interactions energy: -228.567
where: short stacking energy: -99.325
Base-Backbone interact. energy: -0.871
local terms energy: -138.484479
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -23.175
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -29.756
Dist. restrs. and SS energy: 7.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -263.064132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.901194 (E_RNA)
where:
Base-Base interactions energy: -158.769
where: short stacking energy: -73.779
Base-Backbone interact. energy: -0.127
local terms energy: -112.384207
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -9.481
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -581.047379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.047379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.362388 (E_RNA)
where:
Base-Base interactions energy: -398.018
where: short stacking energy: -181.455
Base-Backbone interact. energy: -0.048
local terms energy: -190.714452
where:
bonds (distance) C4'-P energy: -37.120
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -39.480
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -59.387
Dist. restrs. and SS energy: 7.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -569.833931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.833931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.924275 (E_RNA)
where:
Base-Base interactions energy: -389.048
where: short stacking energy: -171.178
Base-Backbone interact. energy: -0.038
local terms energy: -186.837591
where:
bonds (distance) C4'-P energy: -37.584
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -55.256
Dist. restrs. and SS energy: 6.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -529.763214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.763214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.518467 (E_RNA)
where:
Base-Base interactions energy: -360.439
where: short stacking energy: -150.990
Base-Backbone interact. energy: 0.752
local terms energy: -176.831146
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -36.051
flat angles C4'-P-C4' energy: -36.769
flat angles P-C4'-P energy: -28.998
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 6.755 (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: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -500.124529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.124529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.701158 (E_RNA)
where:
Base-Base interactions energy: -335.936
where: short stacking energy: -155.464
Base-Backbone interact. energy: -0.046
local terms energy: -171.719586
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -52.117
Dist. restrs. and SS energy: 7.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -487.517757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.488501 (E_RNA)
where:
Base-Base interactions energy: -341.970
where: short stacking energy: -142.869
Base-Backbone interact. energy: -0.320
local terms energy: -152.198434
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 6.971 (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: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -412.827433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.827433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.190764 (E_RNA)
where:
Base-Base interactions energy: -270.783
where: short stacking energy: -120.040
Base-Backbone interact. energy: 1.672
local terms energy: -150.080153
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -28.134
Dist. restrs. and SS energy: 6.363 (S_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: 394
Temperature: 1.200000
Total energy: -410.741995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.977451 (E_RNA)
where:
Base-Base interactions energy: -276.903
where: short stacking energy: -127.318
Base-Backbone interact. energy: -0.805
local terms energy: -139.269429
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -38.226
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -36.905
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -338.296569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.296569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.528490 (E_RNA)
where:
Base-Base interactions energy: -198.850
where: short stacking energy: -108.254
Base-Backbone interact. energy: 1.246
local terms energy: -148.924843
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -31.379
Dist. restrs. and SS energy: 8.232 (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: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -406.822112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.822112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.987347 (E_RNA)
where:
Base-Base interactions energy: -272.966
where: short stacking energy: -131.529
Base-Backbone interact. energy: 0.554
local terms energy: -141.575692
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -43.760
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -269.174584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.174584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.294211 (E_RNA)
where:
Base-Base interactions energy: -168.019
where: short stacking energy: -74.882
Base-Backbone interact. energy: -0.522
local terms energy: -108.752930
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -13.508
tors. eta vs tors. theta energy: -14.191
Dist. restrs. and SS energy: 8.120 (S_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: 395
Temperature: 0.900000
Total energy: -580.744160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.744160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.031732 (E_RNA)
where:
Base-Base interactions energy: -397.053
where: short stacking energy: -178.954
Base-Backbone interact. energy: -0.067
local terms energy: -190.911707
where:
bonds (distance) C4'-P energy: -35.860
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -61.540
Dist. restrs. and SS energy: 7.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -577.739533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.739533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.360363 (E_RNA)
where:
Base-Base interactions energy: -392.276
where: short stacking energy: -177.508
Base-Backbone interact. energy: -0.388
local terms energy: -192.696887
where:
bonds (distance) C4'-P energy: -37.894
bonds (distance) P-C4' energy: -39.770
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 7.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -530.685855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.767843 (E_RNA)
where:
Base-Base interactions energy: -358.399
where: short stacking energy: -150.320
Base-Backbone interact. energy: -0.548
local terms energy: -177.820440
where:
bonds (distance) C4'-P energy: -34.287
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -39.353
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -519.792285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.986959 (E_RNA)
where:
Base-Base interactions energy: -356.513
where: short stacking energy: -161.305
Base-Backbone interact. energy: -0.657
local terms energy: -169.816704
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -52.339
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -486.753565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.753565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.224285 (E_RNA)
where:
Base-Base interactions energy: -334.787
where: short stacking energy: -149.819
Base-Backbone interact. energy: -0.394
local terms energy: -158.043735
where:
bonds (distance) C4'-P energy: -32.181
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -43.959
Dist. restrs. and SS energy: 6.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -406.012080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.012080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.710664 (E_RNA)
where:
Base-Base interactions energy: -269.592
where: short stacking energy: -128.757
Base-Backbone interact. energy: -0.224
local terms energy: -141.894972
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -28.291
tors. eta vs tors. theta energy: -32.824
Dist. restrs. and SS energy: 5.699 (S_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: -404.013300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.013300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.857757 (E_RNA)
where:
Base-Base interactions energy: -264.667
where: short stacking energy: -114.185
Base-Backbone interact. energy: -0.417
local terms energy: -145.774055
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -26.697
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -380.847186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.898368 (E_RNA)
where:
Base-Base interactions energy: -257.033
where: short stacking energy: -116.358
Base-Backbone interact. energy: -0.296
local terms energy: -132.195699
where:
bonds (distance) C4'-P energy: -32.833
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -28.090
Dist. restrs. and SS energy: 8.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -320.017574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.017574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.581114 (E_RNA)
where:
Base-Base interactions energy: -197.174
where: short stacking energy: -99.611
Base-Backbone interact. energy: -0.719
local terms energy: -130.687760
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -23.457
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -27.845
Dist. restrs. and SS energy: 8.564 (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: 395
Temperature: 1.350000
Total energy: -296.251884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.251884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.005390 (E_RNA)
where:
Base-Base interactions energy: -204.687
where: short stacking energy: -84.621
Base-Backbone interact. energy: -0.431
local terms energy: -99.235526
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -26.467
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -9.558
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -586.652253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.652253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.791360 (E_RNA)
where:
Base-Base interactions energy: -396.068
where: short stacking energy: -175.758
Base-Backbone interact. energy: -0.343
local terms energy: -197.379575
where:
bonds (distance) C4'-P energy: -35.628
bonds (distance) P-C4' energy: -36.502
flat angles C4'-P-C4' energy: -39.683
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -57.748
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -572.517502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.517502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.275006 (E_RNA)
where:
Base-Base interactions energy: -394.582
where: short stacking energy: -181.997
Base-Backbone interact. energy: -0.026
local terms energy: -184.666581
where:
bonds (distance) C4'-P energy: -25.760
bonds (distance) P-C4' energy: -33.233
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -31.099
tors. eta vs tors. theta energy: -60.418
Dist. restrs. and SS energy: 6.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -524.150141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.150141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.057368 (E_RNA)
where:
Base-Base interactions energy: -359.945
where: short stacking energy: -152.788
Base-Backbone interact. energy: -0.263
local terms energy: -169.849101
where:
bonds (distance) C4'-P energy: -34.727
bonds (distance) P-C4' energy: -36.871
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -48.268
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -503.441103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.968882 (E_RNA)
where:
Base-Base interactions energy: -341.866
where: short stacking energy: -146.054
Base-Backbone interact. energy: -0.345
local terms energy: -168.758305
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 7.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -414.717222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.717222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.666498 (E_RNA)
where:
Base-Base interactions energy: -276.115
where: short stacking energy: -134.729
Base-Backbone interact. energy: -0.300
local terms energy: -144.251754
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 5.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -502.456758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.456758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.647201 (E_RNA)
where:
Base-Base interactions energy: -353.797
where: short stacking energy: -138.980
Base-Backbone interact. energy: -0.275
local terms energy: -155.575054
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 7.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -397.955253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.955253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.054479 (E_RNA)
where:
Base-Base interactions energy: -254.075
where: short stacking energy: -116.757
Base-Backbone interact. energy: -0.249
local terms energy: -150.345220
where:
bonds (distance) C4'-P energy: -32.188
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -35.739
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -35.118
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -417.651262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.806296 (E_RNA)
where:
Base-Base interactions energy: -293.496
where: short stacking energy: -138.676
Base-Backbone interact. energy: -0.340
local terms energy: -130.970479
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -35.666
Dist. restrs. and SS energy: 7.155 (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: 396
Temperature: 1.300000
Total energy: -329.579619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.579619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.104760 (E_RNA)
where:
Base-Base interactions energy: -196.616
where: short stacking energy: -94.507
Base-Backbone interact. energy: 0.982
local terms energy: -140.470527
where:
bonds (distance) C4'-P energy: -33.333
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -28.724
Dist. restrs. and SS energy: 6.525 (S_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: 396
Temperature: 1.350000
Total energy: -309.475637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.001444 (E_RNA)
where:
Base-Base interactions energy: -202.614
where: short stacking energy: -91.862
Base-Backbone interact. energy: -0.271
local terms energy: -113.115897
where:
bonds (distance) C4'-P energy: -20.670
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -26.483
flat angles P-C4'-P energy: -10.728
tors. eta vs tors. theta energy: -27.630
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -566.323518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.323518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.389160 (E_RNA)
where:
Base-Base interactions energy: -384.164
where: short stacking energy: -164.995
Base-Backbone interact. energy: 1.423
local terms energy: -190.647344
where:
bonds (distance) C4'-P energy: -37.541
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -37.114
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -49.534
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -582.439586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.439586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.415541 (E_RNA)
where:
Base-Base interactions energy: -407.892
where: short stacking energy: -173.911
Base-Backbone interact. energy: -0.003
local terms energy: -181.520044
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -36.869
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -55.580
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -531.506696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.506696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.863352 (E_RNA)
where:
Base-Base interactions energy: -360.949
where: short stacking energy: -174.687
Base-Backbone interact. energy: -0.290
local terms energy: -177.624444
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -36.626
flat angles P-C4'-P energy: -26.520
tors. eta vs tors. theta energy: -53.060
Dist. restrs. and SS energy: 7.357 (S_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: 397
Temperature: 1.050000
Total energy: -477.200811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.200811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.898438 (E_RNA)
where:
Base-Base interactions energy: -330.492
where: short stacking energy: -144.339
Base-Backbone interact. energy: 0.602
local terms energy: -154.008596
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -42.366
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -449.542983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.542983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.446314 (E_RNA)
where:
Base-Base interactions energy: -306.313
where: short stacking energy: -121.672
Base-Backbone interact. energy: -1.187
local terms energy: -148.947135
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 6.903 (S_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: -391.143603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.143603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.963441 (E_RNA)
where:
Base-Base interactions energy: -256.764
where: short stacking energy: -109.436
Base-Backbone interact. energy: -0.145
local terms energy: -141.054899
where:
bonds (distance) C4'-P energy: -25.932
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -25.649
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -32.056
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -491.639747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.639747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.817519 (E_RNA)
where:
Base-Base interactions energy: -330.820
where: short stacking energy: -148.927
Base-Backbone interact. energy: 2.180
local terms energy: -171.177291
where:
bonds (distance) C4'-P energy: -34.600
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 8.178 (S_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: 397
Temperature: 1.250000
Total energy: -381.147046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.180273 (E_RNA)
where:
Base-Base interactions energy: -256.225
where: short stacking energy: -123.612
Base-Backbone interact. energy: 0.316
local terms energy: -132.271700
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -34.526
Dist. restrs. and SS energy: 7.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -313.943747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.943747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.771618 (E_RNA)
where:
Base-Base interactions energy: -192.212
where: short stacking energy: -87.830
Base-Backbone interact. energy: -0.070
local terms energy: -127.490167
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -13.980
tors. eta vs tors. theta energy: -20.751
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -302.392347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.653938 (E_RNA)
where:
Base-Base interactions energy: -191.181
where: short stacking energy: -85.734
Base-Backbone interact. energy: -0.143
local terms energy: -117.329864
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -22.393
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -19.635
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -564.724232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.724232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.037393 (E_RNA)
where:
Base-Base interactions energy: -392.204
where: short stacking energy: -175.888
Base-Backbone interact. energy: 2.039
local terms energy: -183.187011
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -29.378
tors. eta vs tors. theta energy: -57.426
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -559.094180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.094180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.511241 (E_RNA)
where:
Base-Base interactions energy: -397.328
where: short stacking energy: -169.316
Base-Backbone interact. energy: -0.250
local terms energy: -168.932943
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -53.942
Dist. restrs. and SS energy: 7.417 (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: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -531.057934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.057934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.533962 (E_RNA)
where:
Base-Base interactions energy: -364.531
where: short stacking energy: -170.481
Base-Backbone interact. energy: -0.010
local terms energy: -173.501963
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -28.203
tors. eta vs tors. theta energy: -55.802
Dist. restrs. and SS energy: 6.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -488.985508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.638820 (E_RNA)
where:
Base-Base interactions energy: -338.732
where: short stacking energy: -147.076
Base-Backbone interact. energy: -0.016
local terms energy: -157.890359
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -38.756
Dist. restrs. and SS energy: 7.653 (S_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: 398
Temperature: 1.100000
Total energy: -407.209425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.209425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.965571 (E_RNA)
where:
Base-Base interactions energy: -261.391
where: short stacking energy: -110.445
Base-Backbone interact. energy: -1.923
local terms energy: -149.651218
where:
bonds (distance) C4'-P energy: -37.591
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -27.358
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -388.151022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.027316 (E_RNA)
where:
Base-Base interactions energy: -242.638
where: short stacking energy: -106.827
Base-Backbone interact. energy: -0.380
local terms energy: -152.009637
where:
bonds (distance) C4'-P energy: -33.430
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -31.071
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -465.245907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.245907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.104688 (E_RNA)
where:
Base-Base interactions energy: -322.676
where: short stacking energy: -148.642
Base-Backbone interact. energy: -0.018
local terms energy: -149.411045
where:
bonds (distance) C4'-P energy: -19.745
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 6.859 (S_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: 398
Temperature: 1.250000
Total energy: -396.178054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.178054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.506009 (E_RNA)
where:
Base-Base interactions energy: -250.658
where: short stacking energy: -119.014
Base-Backbone interact. energy: -0.940
local terms energy: -151.719086
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -33.953
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -27.702
tors. eta vs tors. theta energy: -31.131
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -311.080559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.080559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.013563 (E_RNA)
where:
Base-Base interactions energy: -193.995
where: short stacking energy: -82.578
Base-Backbone interact. energy: -0.704
local terms energy: -125.469412
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -23.984
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -317.681823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.681823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.758401 (E_RNA)
where:
Base-Base interactions energy: -196.035
where: short stacking energy: -100.035
Base-Backbone interact. energy: -0.845
local terms energy: -126.879181
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -34.019
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 6.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -579.956279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.956279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.938262 (E_RNA)
where:
Base-Base interactions energy: -395.233
where: short stacking energy: -170.333
Base-Backbone interact. energy: -0.430
local terms energy: -192.275085
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -30.889
tors. eta vs tors. theta energy: -59.987
Dist. restrs. and SS energy: 7.982 (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: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -570.421689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.786193 (E_RNA)
where:
Base-Base interactions energy: -388.152
where: short stacking energy: -163.767
Base-Backbone interact. energy: -0.157
local terms energy: -189.477756
where:
bonds (distance) C4'-P energy: -34.753
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -38.361
flat angles P-C4'-P energy: -26.560
tors. eta vs tors. theta energy: -56.480
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: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -516.962679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.962679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.444537 (E_RNA)
where:
Base-Base interactions energy: -353.192
where: short stacking energy: -158.064
Base-Backbone interact. energy: -0.408
local terms energy: -169.843942
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -36.775
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 6.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -508.421838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.421838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.383759 (E_RNA)
where:
Base-Base interactions energy: -359.044
where: short stacking energy: -156.153
Base-Backbone interact. energy: -0.345
local terms energy: -155.995418
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -427.878135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.317578 (E_RNA)
where:
Base-Base interactions energy: -288.294
where: short stacking energy: -132.770
Base-Backbone interact. energy: -0.708
local terms energy: -146.315992
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 7.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -467.226124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.990574 (E_RNA)
where:
Base-Base interactions energy: -312.572
where: short stacking energy: -137.382
Base-Backbone interact. energy: -0.213
local terms energy: -161.205614
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -28.820
tors. eta vs tors. theta energy: -39.317
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -399.643807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.643807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.042105 (E_RNA)
where:
Base-Base interactions energy: -251.821
where: short stacking energy: -108.846
Base-Backbone interact. energy: 1.236
local terms energy: -155.457076
where:
bonds (distance) C4'-P energy: -36.489
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -33.394
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -381.167607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.918186 (E_RNA)
where:
Base-Base interactions energy: -256.406
where: short stacking energy: -109.272
Base-Backbone interact. energy: -0.307
local terms energy: -132.205941
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -34.151
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -29.658
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -318.530578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.961004 (E_RNA)
where:
Base-Base interactions energy: -190.837
where: short stacking energy: -83.537
Base-Backbone interact. energy: -0.727
local terms energy: -134.397677
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -38.279
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -20.320
Dist. restrs. and SS energy: 7.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -301.168521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.168521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.757243 (E_RNA)
where:
Base-Base interactions energy: -191.494
where: short stacking energy: -101.729
Base-Backbone interact. energy: -1.559
local terms energy: -116.704000
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -10.584
tors. eta vs tors. theta energy: -27.535
Dist. restrs. and SS energy: 8.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -589.008858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.358144 (E_RNA)
where:
Base-Base interactions energy: -410.385
where: short stacking energy: -174.680
Base-Backbone interact. energy: 0.235
local terms energy: -185.208557
where:
bonds (distance) C4'-P energy: -31.209
bonds (distance) P-C4' energy: -36.154
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -59.921
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -561.369706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.369706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.459731 (E_RNA)
where:
Base-Base interactions energy: -391.769
where: short stacking energy: -167.447
Base-Backbone interact. energy: -0.923
local terms energy: -174.768276
where:
bonds (distance) C4'-P energy: -33.899
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -50.201
Dist. restrs. and SS energy: 6.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -525.946612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.324317 (E_RNA)
where:
Base-Base interactions energy: -361.793
where: short stacking energy: -173.887
Base-Backbone interact. energy: -0.411
local terms energy: -170.120075
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -54.985
Dist. restrs. and SS energy: 6.378 (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: 400
Temperature: 1.050000
Total energy: -505.092456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.869031 (E_RNA)
where:
Base-Base interactions energy: -341.813
where: short stacking energy: -143.736
Base-Backbone interact. energy: -0.019
local terms energy: -170.036779
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -39.139
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 6.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -472.196269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.196269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.991529 (E_RNA)
where:
Base-Base interactions energy: -336.676
where: short stacking energy: -147.565
Base-Backbone interact. energy: -1.216
local terms energy: -141.100037
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -38.428
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -40.563
Dist. restrs. and SS energy: 6.795 (S_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: 400
Temperature: 1.150000
Total energy: -435.859037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.859037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.361842 (E_RNA)
where:
Base-Base interactions energy: -293.764
where: short stacking energy: -117.978
Base-Backbone interact. energy: -0.617
local terms energy: -147.980845
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -33.108
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -385.060513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.060513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.461444 (E_RNA)
where:
Base-Base interactions energy: -267.742
where: short stacking energy: -114.377
Base-Backbone interact. energy: 5.216
local terms energy: -128.935589
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -29.764
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -398.291580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.291580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.447771 (E_RNA)
where:
Base-Base interactions energy: -265.813
where: short stacking energy: -112.505
Base-Backbone interact. energy: -1.051
local terms energy: -138.584060
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -31.876
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -293.646339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.646339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.869173 (E_RNA)
where:
Base-Base interactions energy: -177.899
where: short stacking energy: -86.055
Base-Backbone interact. energy: -0.134
local terms energy: -123.836162
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -15.797
tors. eta vs tors. theta energy: -17.672
Dist. restrs. and SS energy: 8.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -300.062319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.062319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.653314 (E_RNA)
where:
Base-Base interactions energy: -196.464
where: short stacking energy: -88.504
Base-Backbone interact. energy: -0.461
local terms energy: -110.727539
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -17.770
Dist. restrs. and SS energy: 7.591 (S_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: 401
Temperature: 0.900000
Total energy: -577.838050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.838050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.556167 (E_RNA)
where:
Base-Base interactions energy: -389.986
where: short stacking energy: -173.671
Base-Backbone interact. energy: -0.045
local terms energy: -193.526016
where:
bonds (distance) C4'-P energy: -34.536
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -38.143
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -58.966
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -557.717905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.717905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.924700 (E_RNA)
where:
Base-Base interactions energy: -385.694
where: short stacking energy: -171.197
Base-Backbone interact. energy: -0.401
local terms energy: -177.829074
where:
bonds (distance) C4'-P energy: -33.377
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -501.235469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.235469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.888522 (E_RNA)
where:
Base-Base interactions energy: -342.441
where: short stacking energy: -156.454
Base-Backbone interact. energy: -0.181
local terms energy: -166.266411
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -34.444
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 7.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -444.877739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.877739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.218045 (E_RNA)
where:
Base-Base interactions energy: -293.525
where: short stacking energy: -128.563
Base-Backbone interact. energy: -0.133
local terms energy: -157.560056
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -32.892
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -41.987
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -479.442953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.442953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.625460 (E_RNA)
where:
Base-Base interactions energy: -316.212
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.098
local terms energy: -170.316139
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -40.054
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -430.154788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.154788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.807498 (E_RNA)
where:
Base-Base interactions energy: -278.825
where: short stacking energy: -121.243
Base-Backbone interact. energy: -0.335
local terms energy: -157.647257
where:
bonds (distance) C4'-P energy: -32.455
bonds (distance) P-C4' energy: -37.330
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -36.009
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -418.673631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.673631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.397905 (E_RNA)
where:
Base-Base interactions energy: -294.522
where: short stacking energy: -120.886
Base-Backbone interact. energy: 0.120
local terms energy: -131.996072
where:
bonds (distance) C4'-P energy: -36.095
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -28.771
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: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -396.250589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.250589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.218171 (E_RNA)
where:
Base-Base interactions energy: -277.642
where: short stacking energy: -120.502
Base-Backbone interact. energy: 0.567
local terms energy: -125.143891
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -29.176
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -285.735875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.735875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.540393 (E_RNA)
where:
Base-Base interactions energy: -176.318
where: short stacking energy: -83.614
Base-Backbone interact. energy: 0.532
local terms energy: -118.754050
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -19.508
Dist. restrs. and SS energy: 8.805 (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: 8
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -291.262680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.753505 (E_RNA)
where:
Base-Base interactions energy: -172.404
where: short stacking energy: -74.259
Base-Backbone interact. energy: -0.596
local terms energy: -125.470762
where:
bonds (distance) C4'-P energy: -30.372
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -17.255
Dist. restrs. and SS energy: 6.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -578.521700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.498222 (E_RNA)
where:
Base-Base interactions energy: -399.103
where: short stacking energy: -182.324
Base-Backbone interact. energy: -0.063
local terms energy: -184.332635
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -40.180
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -55.121
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -553.339205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.339205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.171187 (E_RNA)
where:
Base-Base interactions energy: -367.020
where: short stacking energy: -175.499
Base-Backbone interact. energy: -0.107
local terms energy: -193.044796
where:
bonds (distance) C4'-P energy: -32.814
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -26.891
tors. eta vs tors. theta energy: -59.132
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -515.129961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.129961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.115075 (E_RNA)
where:
Base-Base interactions energy: -356.823
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.739
local terms energy: -165.537480
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -37.281
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -40.648
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -429.734691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.610053 (E_RNA)
where:
Base-Base interactions energy: -270.444
where: short stacking energy: -124.361
Base-Backbone interact. energy: -1.090
local terms energy: -165.076888
where:
bonds (distance) C4'-P energy: -33.670
bonds (distance) P-C4' energy: -36.749
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -35.058
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -495.064635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.064635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.225099 (E_RNA)
where:
Base-Base interactions energy: -335.750
where: short stacking energy: -147.978
Base-Backbone interact. energy: -0.235
local terms energy: -167.240854
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -36.159
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -48.909
Dist. restrs. and SS energy: 8.160 (S_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: 402
Temperature: 1.150000
Total energy: -420.302950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.302950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.876387 (E_RNA)
where:
Base-Base interactions energy: -289.544
where: short stacking energy: -118.539
Base-Backbone interact. energy: -0.143
local terms energy: -138.189461
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -34.426
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -30.003
Dist. restrs. and SS energy: 7.573 (S_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: 402
Temperature: 1.200000
Total energy: -400.828146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.734444 (E_RNA)
where:
Base-Base interactions energy: -272.184
where: short stacking energy: -127.838
Base-Backbone interact. energy: 0.714
local terms energy: -136.264185
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -38.564
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -383.620035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.620035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.120750 (E_RNA)
where:
Base-Base interactions energy: -250.654
where: short stacking energy: -109.745
Base-Backbone interact. energy: -0.465
local terms energy: -139.001604
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -37.635
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -28.163
Dist. restrs. and SS energy: 6.501 (S_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: 402
Temperature: 1.300000
Total energy: -288.511643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.511643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.094052 (E_RNA)
where:
Base-Base interactions energy: -166.631
where: short stacking energy: -93.870
Base-Backbone interact. energy: 2.112
local terms energy: -129.596259
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -26.532
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -28.069
Dist. restrs. and SS energy: 5.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -283.600626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.600626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.139164 (E_RNA)
where:
Base-Base interactions energy: -163.439
where: short stacking energy: -85.994
Base-Backbone interact. energy: 1.098
local terms energy: -129.797743
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -35.378
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 8.539 (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: 1
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -586.546138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.546138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.621826 (E_RNA)
where:
Base-Base interactions energy: -400.830
where: short stacking energy: -173.466
Base-Backbone interact. energy: -1.155
local terms energy: -190.636612
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -40.643
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -56.037
Dist. restrs. and SS energy: 6.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -546.952605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.952605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.694578 (E_RNA)
where:
Base-Base interactions energy: -379.285
where: short stacking energy: -161.692
Base-Backbone interact. energy: -0.116
local terms energy: -176.547613
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -34.632
flat angles C4'-P-C4' energy: -37.148
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 8.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -517.077265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.744785 (E_RNA)
where:
Base-Base interactions energy: -355.972
where: short stacking energy: -160.986
Base-Backbone interact. energy: -0.624
local terms energy: -167.148676
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -509.814020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.988672 (E_RNA)
where:
Base-Base interactions energy: -343.426
where: short stacking energy: -154.810
Base-Backbone interact. energy: -0.097
local terms energy: -172.466333
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -37.556
flat angles P-C4'-P energy: -27.931
tors. eta vs tors. theta energy: -43.056
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -417.173336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.173336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.817496 (E_RNA)
where:
Base-Base interactions energy: -279.143
where: short stacking energy: -124.912
Base-Backbone interact. energy: 0.840
local terms energy: -145.514084
where:
bonds (distance) C4'-P energy: -36.202
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -25.337
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -412.611416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.611416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.337967 (E_RNA)
where:
Base-Base interactions energy: -275.108
where: short stacking energy: -115.772
Base-Backbone interact. energy: -1.197
local terms energy: -142.032294
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -32.905
Dist. restrs. and SS energy: 5.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -412.274851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.274851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.698234 (E_RNA)
where:
Base-Base interactions energy: -282.599
where: short stacking energy: -128.493
Base-Backbone interact. energy: -0.225
local terms energy: -137.873977
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -35.362
Dist. restrs. and SS energy: 8.423 (S_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: 403
Temperature: 1.250000
Total energy: -306.086829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.086829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.086243 (E_RNA)
where:
Base-Base interactions energy: -189.316
where: short stacking energy: -91.794
Base-Backbone interact. energy: -0.791
local terms energy: -122.978604
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -20.428
Dist. restrs. and SS energy: 6.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -351.715968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.715968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.515123 (E_RNA)
where:
Base-Base interactions energy: -244.291
where: short stacking energy: -91.854
Base-Backbone interact. energy: -0.635
local terms energy: -113.589293
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -17.284
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -299.972827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.972827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.136029 (E_RNA)
where:
Base-Base interactions energy: -215.431
where: short stacking energy: -88.867
Base-Backbone interact. energy: -0.490
local terms energy: -92.215048
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -15.666
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -16.844
Dist. restrs. and SS energy: 8.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -562.939054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.939054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.337475 (E_RNA)
where:
Base-Base interactions energy: -410.970
where: short stacking energy: -164.550
Base-Backbone interact. energy: -0.770
local terms energy: -158.597151
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -561.928210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.928210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.969849 (E_RNA)
where:
Base-Base interactions energy: -386.355
where: short stacking energy: -175.102
Base-Backbone interact. energy: -0.882
local terms energy: -182.032534
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -30.036
flat angles C4'-P-C4' energy: -38.711
flat angles P-C4'-P energy: -32.205
tors. eta vs tors. theta energy: -50.359
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -497.314185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.314185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.819187 (E_RNA)
where:
Base-Base interactions energy: -334.296
where: short stacking energy: -150.612
Base-Backbone interact. energy: -0.633
local terms energy: -168.890055
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -28.904
tors. eta vs tors. theta energy: -43.306
Dist. restrs. and SS energy: 6.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -501.336822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.185497 (E_RNA)
where:
Base-Base interactions energy: -336.182
where: short stacking energy: -146.812
Base-Backbone interact. energy: -0.054
local terms energy: -171.949010
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -405.606583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.606583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.318925 (E_RNA)
where:
Base-Base interactions energy: -267.385
where: short stacking energy: -119.751
Base-Backbone interact. energy: -0.812
local terms energy: -143.122034
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -32.719
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -396.975670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.004794 (E_RNA)
where:
Base-Base interactions energy: -256.370
where: short stacking energy: -112.741
Base-Backbone interact. energy: -0.926
local terms energy: -147.708363
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -35.603
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -27.877
Dist. restrs. and SS energy: 8.029 (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: 7
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -418.948305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.948305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.425106 (E_RNA)
where:
Base-Base interactions energy: -277.698
where: short stacking energy: -124.019
Base-Backbone interact. energy: -0.385
local terms energy: -147.803036
where:
bonds (distance) C4'-P energy: -29.069
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -41.702
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -312.727484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.957905 (E_RNA)
where:
Base-Base interactions energy: -194.913
where: short stacking energy: -106.866
Base-Backbone interact. energy: 0.453
local terms energy: -124.497690
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -26.956
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -356.924820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.924820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.669568 (E_RNA)
where:
Base-Base interactions energy: -245.000
where: short stacking energy: -96.806
Base-Backbone interact. energy: -0.301
local terms energy: -121.609347
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -19.343
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -300.659016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.659016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.569589 (E_RNA)
where:
Base-Base interactions energy: -202.694
where: short stacking energy: -93.844
Base-Backbone interact. energy: 0.811
local terms energy: -106.687222
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -21.021
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -16.753
Dist. restrs. and SS energy: 7.911 (S_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: 405
Temperature: 0.900000
Total energy: -589.378261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.378261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.655674 (E_RNA)
where:
Base-Base interactions energy: -399.583
where: short stacking energy: -168.785
Base-Backbone interact. energy: -0.766
local terms energy: -196.554286
where:
bonds (distance) C4'-P energy: -40.466
bonds (distance) P-C4' energy: -38.667
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -54.194
Dist. restrs. and SS energy: 7.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -568.645018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.645018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.625256 (E_RNA)
where:
Base-Base interactions energy: -383.530
where: short stacking energy: -178.736
Base-Backbone interact. energy: -0.574
local terms energy: -192.036439
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -42.157
flat angles C4'-P-C4' energy: -35.283
flat angles P-C4'-P energy: -29.229
tors. eta vs tors. theta energy: -54.512
Dist. restrs. and SS energy: 6.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -486.732285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.732285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.640836 (E_RNA)
where:
Base-Base interactions energy: -327.318
where: short stacking energy: -145.484
Base-Backbone interact. energy: 1.053
local terms energy: -167.376075
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -40.690
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -37.350
Dist. restrs. and SS energy: 6.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -434.350771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.350771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.372156 (E_RNA)
where:
Base-Base interactions energy: -281.122
where: short stacking energy: -131.556
Base-Backbone interact. energy: 0.092
local terms energy: -160.343090
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -36.779
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -38.786
Dist. restrs. and SS energy: 7.021 (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: 6
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -476.895756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.895756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.580793 (E_RNA)
where:
Base-Base interactions energy: -322.623
where: short stacking energy: -139.026
Base-Backbone interact. energy: -0.055
local terms energy: -160.902539
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -45.052
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: 6, replica: 7
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -431.010075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.541169 (E_RNA)
where:
Base-Base interactions energy: -294.620
where: short stacking energy: -127.259
Base-Backbone interact. energy: -0.593
local terms energy: -143.328604
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -36.637
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -28.634
Dist. restrs. and SS energy: 7.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -398.452609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.704829 (E_RNA)
where:
Base-Base interactions energy: -260.591
where: short stacking energy: -118.824
Base-Backbone interact. energy: -0.436
local terms energy: -143.677707
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -17.985
tors. eta vs tors. theta energy: -33.643
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -297.574700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.574700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.824629 (E_RNA)
where:
Base-Base interactions energy: -161.084
where: short stacking energy: -79.051
Base-Backbone interact. energy: -1.479
local terms energy: -141.261338
where:
bonds (distance) C4'-P energy: -35.268
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -26.422
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -364.518632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.518632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.060171 (E_RNA)
where:
Base-Base interactions energy: -240.862
where: short stacking energy: -99.676
Base-Backbone interact. energy: -0.166
local terms energy: -129.031979
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -34.864
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -21.269
Dist. restrs. and SS energy: 5.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -305.845636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.845636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.450703 (E_RNA)
where:
Base-Base interactions energy: -184.416
where: short stacking energy: -87.432
Base-Backbone interact. energy: 0.763
local terms energy: -128.797623
where:
bonds (distance) C4'-P energy: -36.299
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -13.090
Dist. restrs. and SS energy: 6.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -571.610051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.610051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.680409 (E_RNA)
where:
Base-Base interactions energy: -389.694
where: short stacking energy: -171.338
Base-Backbone interact. energy: -0.096
local terms energy: -187.890385
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -38.053
flat angles P-C4'-P energy: -24.911
tors. eta vs tors. theta energy: -54.340
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -560.480258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.480258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.328329 (E_RNA)
where:
Base-Base interactions energy: -389.821
where: short stacking energy: -173.273
Base-Backbone interact. energy: -0.541
local terms energy: -176.966780
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -35.800
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -55.257
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -463.248331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.248331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.297460 (E_RNA)
where:
Base-Base interactions energy: -300.897
where: short stacking energy: -138.947
Base-Backbone interact. energy: -0.416
local terms energy: -168.984657
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -37.895
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -44.193
Dist. restrs. and SS energy: 7.049 (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: 5
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -476.396804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.396804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.816903 (E_RNA)
where:
Base-Base interactions energy: -321.049
where: short stacking energy: -129.170
Base-Backbone interact. energy: 1.421
local terms energy: -163.189487
where:
bonds (distance) C4'-P energy: -37.160
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -37.303
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -493.556594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.716499 (E_RNA)
where:
Base-Base interactions energy: -340.654
where: short stacking energy: -142.848
Base-Backbone interact. energy: -0.067
local terms energy: -159.995929
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -35.224
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -46.576
Dist. restrs. and SS energy: 7.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -437.341057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.341057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.974688 (E_RNA)
where:
Base-Base interactions energy: -298.591
where: short stacking energy: -129.722
Base-Backbone interact. energy: 1.165
local terms energy: -146.549005
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -34.513
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -37.262
Dist. restrs. and SS energy: 6.634 (S_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: 406
Temperature: 1.200000
Total energy: -329.089825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.089825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.417775 (E_RNA)
where:
Base-Base interactions energy: -212.025
where: short stacking energy: -88.657
Base-Backbone interact. energy: -0.321
local terms energy: -123.071841
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -25.750
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -25.962
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -334.691499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.712708 (E_RNA)
where:
Base-Base interactions energy: -201.136
where: short stacking energy: -101.627
Base-Backbone interact. energy: 0.490
local terms energy: -141.066620
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -27.570
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -344.461554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.461554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.462528 (E_RNA)
where:
Base-Base interactions energy: -212.650
where: short stacking energy: -91.442
Base-Backbone interact. energy: 0.673
local terms energy: -142.132877
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -40.202
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -24.734
Dist. restrs. and SS energy: 8.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -324.016540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.016540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.521229 (E_RNA)
where:
Base-Base interactions energy: -211.763
where: short stacking energy: -91.004
Base-Backbone interact. energy: -1.201
local terms energy: -120.825296
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -21.012
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -579.977371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.977371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.431695 (E_RNA)
where:
Base-Base interactions energy: -393.800
where: short stacking energy: -159.773
Base-Backbone interact. energy: -0.785
local terms energy: -191.847091
where:
bonds (distance) C4'-P energy: -36.814
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -41.734
flat angles P-C4'-P energy: -29.958
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 6.454 (S_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: 407
Temperature: 0.950000
Total energy: -573.511484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.511484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.339686 (E_RNA)
where:
Base-Base interactions energy: -397.517
where: short stacking energy: -172.212
Base-Backbone interact. energy: -0.056
local terms energy: -182.766376
where:
bonds (distance) C4'-P energy: -36.454
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -53.438
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -481.374663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.374663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.784624 (E_RNA)
where:
Base-Base interactions energy: -324.269
where: short stacking energy: -152.662
Base-Backbone interact. energy: 0.212
local terms energy: -163.727859
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -36.117
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -43.904
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -499.795729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.795729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.265292 (E_RNA)
where:
Base-Base interactions energy: -342.612
where: short stacking energy: -135.778
Base-Backbone interact. energy: -0.357
local terms energy: -164.295768
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -35.651
flat angles C4'-P-C4' energy: -37.349
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -40.860
Dist. restrs. and SS energy: 7.470 (S_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: 407
Temperature: 1.100000
Total energy: -484.113767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.113767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.687478 (E_RNA)
where:
Base-Base interactions energy: -331.680
where: short stacking energy: -153.542
Base-Backbone interact. energy: -0.125
local terms energy: -159.882466
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -36.185
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 7.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -462.584507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.995883 (E_RNA)
where:
Base-Base interactions energy: -313.564
where: short stacking energy: -141.580
Base-Backbone interact. energy: -0.849
local terms energy: -155.581986
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -35.865
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -363.473298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.488079 (E_RNA)
where:
Base-Base interactions energy: -237.448
where: short stacking energy: -102.643
Base-Backbone interact. energy: 0.023
local terms energy: -132.062970
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -24.450
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -346.900606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.900606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.875863 (E_RNA)
where:
Base-Base interactions energy: -237.152
where: short stacking energy: -96.583
Base-Backbone interact. energy: 0.163
local terms energy: -116.112643
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -31.673
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -13.286
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -340.659428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.659428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.987130 (E_RNA)
where:
Base-Base interactions energy: -212.680
where: short stacking energy: -92.041
Base-Backbone interact. energy: -0.624
local terms energy: -133.684021
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -26.026
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -287.058167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.058167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.722706 (E_RNA)
where:
Base-Base interactions energy: -180.509
where: short stacking energy: -87.208
Base-Backbone interact. energy: -0.070
local terms energy: -117.904292
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -25.391
Dist. restrs. and SS energy: 8.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -582.977986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.977986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.207456 (E_RNA)
where:
Base-Base interactions energy: -403.702
where: short stacking energy: -189.501
Base-Backbone interact. energy: -0.143
local terms energy: -186.362607
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -33.886
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -60.012
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -572.976539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.976539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.514755 (E_RNA)
where:
Base-Base interactions energy: -399.665
where: short stacking energy: -168.210
Base-Backbone interact. energy: -0.081
local terms energy: -180.768882
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -38.133
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 7.538 (S_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: 408
Temperature: 1.000000
Total energy: -522.413486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.413486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.186421 (E_RNA)
where:
Base-Base interactions energy: -347.078
where: short stacking energy: -156.819
Base-Backbone interact. energy: -0.278
local terms energy: -181.830170
where:
bonds (distance) C4'-P energy: -37.819
bonds (distance) P-C4' energy: -34.057
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -30.790
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 6.773 (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: 10
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -467.792447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.792447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.997987 (E_RNA)
where:
Base-Base interactions energy: -327.989
where: short stacking energy: -146.288
Base-Backbone interact. energy: -0.655
local terms energy: -145.354101
where:
bonds (distance) C4'-P energy: -21.970
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -42.784
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -481.532795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.352762 (E_RNA)
where:
Base-Base interactions energy: -328.323
where: short stacking energy: -142.182
Base-Backbone interact. energy: 1.224
local terms energy: -161.253242
where:
bonds (distance) C4'-P energy: -33.637
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -36.402
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -471.479314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.817125 (E_RNA)
where:
Base-Base interactions energy: -330.862
where: short stacking energy: -148.836
Base-Backbone interact. energy: -0.293
local terms energy: -146.662089
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -41.241
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -364.868058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.868058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.775512 (E_RNA)
where:
Base-Base interactions energy: -242.449
where: short stacking energy: -110.506
Base-Backbone interact. energy: -0.416
local terms energy: -128.911340
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: 6.907 (S_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: 408
Temperature: 1.250000
Total energy: -361.414248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.414248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.627395 (E_RNA)
where:
Base-Base interactions energy: -232.522
where: short stacking energy: -107.237
Base-Backbone interact. energy: -0.386
local terms energy: -134.719189
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -19.980
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -320.659029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.659029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.830060 (E_RNA)
where:
Base-Base interactions energy: -209.419
where: short stacking energy: -93.252
Base-Backbone interact. energy: -0.657
local terms energy: -117.754036
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -23.285
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -19.018
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -263.303693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.700804 (E_RNA)
where:
Base-Base interactions energy: -162.149
where: short stacking energy: -81.726
Base-Backbone interact. energy: -0.422
local terms energy: -107.128980
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -19.349
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -18.157
Dist. restrs. and SS energy: 6.397 (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: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -583.204909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.744779 (E_RNA)
where:
Base-Base interactions energy: -398.758
where: short stacking energy: -182.767
Base-Backbone interact. energy: -0.426
local terms energy: -190.560446
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -27.937
tors. eta vs tors. theta energy: -58.974
Dist. restrs. and SS energy: 6.540 (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: 9
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -571.331545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.331545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.981320 (E_RNA)
where:
Base-Base interactions energy: -396.826
where: short stacking energy: -173.187
Base-Backbone interact. energy: -0.582
local terms energy: -180.573260
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -41.023
flat angles P-C4'-P energy: -27.466
tors. eta vs tors. theta energy: -55.495
Dist. restrs. and SS energy: 6.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -523.979342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.979342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.552091 (E_RNA)
where:
Base-Base interactions energy: -354.774
where: short stacking energy: -162.150
Base-Backbone interact. energy: -0.343
local terms energy: -175.435351
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -36.012
flat angles C4'-P-C4' energy: -36.817
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -488.010130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.010130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.235846 (E_RNA)
where:
Base-Base interactions energy: -333.907
where: short stacking energy: -152.173
Base-Backbone interact. energy: -0.587
local terms energy: -160.741844
where:
bonds (distance) C4'-P energy: -32.177
bonds (distance) P-C4' energy: -37.298
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -39.669
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -444.505792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.505792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.741223 (E_RNA)
where:
Base-Base interactions energy: -306.104
where: short stacking energy: -138.462
Base-Backbone interact. energy: -0.047
local terms energy: -146.590261
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -40.566
Dist. restrs. and SS energy: 8.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -450.016687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.646874 (E_RNA)
where:
Base-Base interactions energy: -295.675
where: short stacking energy: -125.619
Base-Backbone interact. energy: -0.663
local terms energy: -159.309183
where:
bonds (distance) C4'-P energy: -35.337
bonds (distance) P-C4' energy: -35.190
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -39.469
Dist. restrs. and SS energy: 5.630 (S_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: 409
Temperature: 1.200000
Total energy: -327.012156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.012156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.848762 (E_RNA)
where:
Base-Base interactions energy: -208.015
where: short stacking energy: -91.509
Base-Backbone interact. energy: -0.324
local terms energy: -125.510141
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -18.242
tors. eta vs tors. theta energy: -22.199
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -324.099866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.099866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.949013 (E_RNA)
where:
Base-Base interactions energy: -197.292
where: short stacking energy: -92.561
Base-Backbone interact. energy: -0.283
local terms energy: -132.374145
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -23.270
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -322.923851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.923851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.572762 (E_RNA)
where:
Base-Base interactions energy: -194.556
where: short stacking energy: -98.702
Base-Backbone interact. energy: -0.704
local terms energy: -134.312575
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -35.840
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -18.702
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -278.866873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.866873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.433054 (E_RNA)
where:
Base-Base interactions energy: -177.208
where: short stacking energy: -83.449
Base-Backbone interact. energy: -0.247
local terms energy: -108.977503
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -23.220
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -14.466
Dist. restrs. and SS energy: 7.566 (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: 9
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -569.550682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.550682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.855923 (E_RNA)
where:
Base-Base interactions energy: -386.447
where: short stacking energy: -166.428
Base-Backbone interact. energy: -0.071
local terms energy: -191.337277
where:
bonds (distance) C4'-P energy: -36.382
bonds (distance) P-C4' energy: -36.004
flat angles C4'-P-C4' energy: -37.786
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -55.315
Dist. restrs. and SS energy: 8.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -577.869505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.869505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.603472 (E_RNA)
where:
Base-Base interactions energy: -391.777
where: short stacking energy: -175.372
Base-Backbone interact. energy: -0.168
local terms energy: -193.040287
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -38.902
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -56.041
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -498.283353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.283353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.497656 (E_RNA)
where:
Base-Base interactions energy: -327.891
where: short stacking energy: -148.679
Base-Backbone interact. energy: -0.574
local terms energy: -178.032608
where:
bonds (distance) C4'-P energy: -34.185
bonds (distance) P-C4' energy: -38.057
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 8.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -473.903991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.903991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.715848 (E_RNA)
where:
Base-Base interactions energy: -327.504
where: short stacking energy: -147.495
Base-Backbone interact. energy: -0.352
local terms energy: -152.860162
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -38.719
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -473.727332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.324053 (E_RNA)
where:
Base-Base interactions energy: -331.944
where: short stacking energy: -140.380
Base-Backbone interact. energy: -0.321
local terms energy: -147.058927
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -35.408
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -41.900
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -418.787109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.699233 (E_RNA)
where:
Base-Base interactions energy: -279.939
where: short stacking energy: -130.219
Base-Backbone interact. energy: -0.651
local terms energy: -145.109946
where:
bonds (distance) C4'-P energy: -29.259
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -40.736
Dist. restrs. and SS energy: 6.912 (S_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: 410
Temperature: 1.200000
Total energy: -349.817638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.817638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.905456 (E_RNA)
where:
Base-Base interactions energy: -242.336
where: short stacking energy: -92.093
Base-Backbone interact. energy: -0.673
local terms energy: -113.896908
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -20.690
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -311.427317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.427317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.649872 (E_RNA)
where:
Base-Base interactions energy: -185.704
where: short stacking energy: -95.933
Base-Backbone interact. energy: -0.393
local terms energy: -132.252205
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -24.094
Dist. restrs. and SS energy: 6.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -284.359566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.359566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.082187 (E_RNA)
where:
Base-Base interactions energy: -165.870
where: short stacking energy: -91.377
Base-Backbone interact. energy: -1.532
local terms energy: -122.679577
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -18.030
Dist. restrs. and SS energy: 5.723 (S_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: 410
Temperature: 1.350000
Total energy: -321.101742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.101742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.112130 (E_RNA)
where:
Base-Base interactions energy: -210.612
where: short stacking energy: -91.156
Base-Backbone interact. energy: -0.672
local terms energy: -114.828166
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -23.302
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -573.830417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.830417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.642730 (E_RNA)
where:
Base-Base interactions energy: -393.617
where: short stacking energy: -171.263
Base-Backbone interact. energy: -0.034
local terms energy: -186.992083
where:
bonds (distance) C4'-P energy: -35.005
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -37.956
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -56.443
Dist. restrs. and SS energy: 6.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -572.026405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.026405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.236127 (E_RNA)
where:
Base-Base interactions energy: -385.103
where: short stacking energy: -176.615
Base-Backbone interact. energy: -0.095
local terms energy: -195.038219
where:
bonds (distance) C4'-P energy: -34.618
bonds (distance) P-C4' energy: -38.218
flat angles C4'-P-C4' energy: -38.542
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -57.493
Dist. restrs. and SS energy: 8.210 (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: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -502.857607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.644706 (E_RNA)
where:
Base-Base interactions energy: -353.514
where: short stacking energy: -147.063
Base-Backbone interact. energy: -2.009
local terms energy: -154.121280
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -38.359
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -40.522
Dist. restrs. and SS energy: 6.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -462.446936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.106115 (E_RNA)
where:
Base-Base interactions energy: -308.907
where: short stacking energy: -132.038
Base-Backbone interact. energy: -0.356
local terms energy: -159.842950
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -36.689
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -35.905
Dist. restrs. and SS energy: 6.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -468.802312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.534677 (E_RNA)
where:
Base-Base interactions energy: -319.952
where: short stacking energy: -135.958
Base-Backbone interact. energy: -0.317
local terms energy: -156.266037
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -38.612
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: 6, replica: 3
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -371.860655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.860655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.915048 (E_RNA)
where:
Base-Base interactions energy: -238.114
where: short stacking energy: -96.481
Base-Backbone interact. energy: -0.012
local terms energy: -140.788716
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -31.589
Dist. restrs. and SS energy: 7.054 (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: 10
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -416.974885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.974885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.500842 (E_RNA)
where:
Base-Base interactions energy: -257.183
where: short stacking energy: -115.286
Base-Backbone interact. energy: -0.711
local terms energy: -165.607471
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -36.312
flat angles C4'-P-C4' energy: -35.851
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -32.990
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -312.533388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.068193 (E_RNA)
where:
Base-Base interactions energy: -200.217
where: short stacking energy: -89.333
Base-Backbone interact. energy: -0.226
local terms energy: -117.625214
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -16.628
Dist. restrs. and SS energy: 5.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -300.944251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.119789 (E_RNA)
where:
Base-Base interactions energy: -189.656
where: short stacking energy: -78.558
Base-Backbone interact. energy: -0.997
local terms energy: -116.937097
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -15.056
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -321.096290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.096290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.300398 (E_RNA)
where:
Base-Base interactions energy: -200.598
where: short stacking energy: -90.163
Base-Backbone interact. energy: -0.647
local terms energy: -126.055407
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -33.552
flat angles C4'-P-C4' energy: -20.602
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -20.611
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -571.808100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.808100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.077624 (E_RNA)
where:
Base-Base interactions energy: -393.603
where: short stacking energy: -180.017
Base-Backbone interact. energy: -0.866
local terms energy: -183.852013
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -55.618
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -572.124174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.431218 (E_RNA)
where:
Base-Base interactions energy: -393.577
where: short stacking energy: -179.150
Base-Backbone interact. energy: -0.003
local terms energy: -184.851387
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -35.295
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -58.490
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -466.057175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.057175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.636114 (E_RNA)
where:
Base-Base interactions energy: -304.464
where: short stacking energy: -139.759
Base-Backbone interact. energy: 2.522
local terms energy: -170.694201
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -34.806
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -47.804
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -504.886879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.886879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.927618 (E_RNA)
where:
Base-Base interactions energy: -344.067
where: short stacking energy: -162.447
Base-Backbone interact. energy: -0.279
local terms energy: -167.581137
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -37.128
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -447.199058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.199058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.571497 (E_RNA)
where:
Base-Base interactions energy: -285.628
where: short stacking energy: -131.162
Base-Backbone interact. energy: -0.871
local terms energy: -166.072657
where:
bonds (distance) C4'-P energy: -31.932
bonds (distance) P-C4' energy: -37.548
flat angles C4'-P-C4' energy: -39.213
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -35.488
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -361.183400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.183400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.770384 (E_RNA)
where:
Base-Base interactions energy: -230.653
where: short stacking energy: -96.086
Base-Backbone interact. energy: -0.192
local terms energy: -137.926081
where:
bonds (distance) C4'-P energy: -36.292
bonds (distance) P-C4' energy: -32.468
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -21.320
Dist. restrs. and SS energy: 7.587 (S_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: 412
Temperature: 1.200000
Total energy: -416.209615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.187398 (E_RNA)
where:
Base-Base interactions energy: -275.456
where: short stacking energy: -127.064
Base-Backbone interact. energy: -0.124
local terms energy: -147.606873
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -36.248
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -324.635717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.635717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.368933 (E_RNA)
where:
Base-Base interactions energy: -204.608
where: short stacking energy: -108.764
Base-Backbone interact. energy: 0.497
local terms energy: -128.258246
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -34.993
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -19.401
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -311.599548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.599548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.260536 (E_RNA)
where:
Base-Base interactions energy: -201.707
where: short stacking energy: -78.871
Base-Backbone interact. energy: 0.238
local terms energy: -117.791580
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -13.950
Dist. restrs. and SS energy: 7.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -299.572468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.572468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.649278 (E_RNA)
where:
Base-Base interactions energy: -193.061
where: short stacking energy: -84.527
Base-Backbone interact. energy: 0.313
local terms energy: -112.549155
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -20.446
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -591.960496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.960496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.887790 (E_RNA)
where:
Base-Base interactions energy: -409.972
where: short stacking energy: -182.455
Base-Backbone interact. energy: -0.316
local terms energy: -189.364838
where:
bonds (distance) C4'-P energy: -36.195
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -40.439
flat angles P-C4'-P energy: -27.034
tors. eta vs tors. theta energy: -57.994
Dist. restrs. and SS energy: 6.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -575.278772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.278772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.999328 (E_RNA)
where:
Base-Base interactions energy: -395.054
where: short stacking energy: -174.857
Base-Backbone interact. energy: -0.014
local terms energy: -186.930628
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -36.026
flat angles C4'-P-C4' energy: -36.623
flat angles P-C4'-P energy: -29.027
tors. eta vs tors. theta energy: -54.909
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -457.747649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.747649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.422816 (E_RNA)
where:
Base-Base interactions energy: -303.682
where: short stacking energy: -119.632
Base-Backbone interact. energy: -0.702
local terms energy: -161.038444
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -40.417
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -37.521
Dist. restrs. and SS energy: 7.675 (S_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: 413
Temperature: 1.050000
Total energy: -462.132788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.132788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.077194 (E_RNA)
where:
Base-Base interactions energy: -307.938
where: short stacking energy: -144.176
Base-Backbone interact. energy: 1.027
local terms energy: -162.165714
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -36.545
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -494.887000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.887000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.719208 (E_RNA)
where:
Base-Base interactions energy: -336.433
where: short stacking energy: -143.437
Base-Backbone interact. energy: -0.406
local terms energy: -164.879791
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -40.091
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -429.760712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.760712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.640535 (E_RNA)
where:
Base-Base interactions energy: -277.882
where: short stacking energy: -121.564
Base-Backbone interact. energy: -0.121
local terms energy: -158.637802
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -37.310
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -37.419
Dist. restrs. and SS energy: 6.880 (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: 3
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -346.038690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.038690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.121164 (E_RNA)
where:
Base-Base interactions energy: -228.519
where: short stacking energy: -106.376
Base-Backbone interact. energy: 2.246
local terms energy: -127.848123
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -27.619
Dist. restrs. and SS energy: 8.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -319.129785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.129785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.076526 (E_RNA)
where:
Base-Base interactions energy: -193.939
where: short stacking energy: -99.969
Base-Backbone interact. energy: 0.654
local terms energy: -132.791525
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -33.613
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -22.943
Dist. restrs. and SS energy: 6.947 (S_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: 413
Temperature: 1.300000
Total energy: -316.325242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.325242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.120896 (E_RNA)
where:
Base-Base interactions energy: -194.915
where: short stacking energy: -89.744
Base-Backbone interact. energy: -0.487
local terms energy: -127.718145
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -23.728
Dist. restrs. and SS energy: 6.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -282.745969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.610629 (E_RNA)
where:
Base-Base interactions energy: -170.341
where: short stacking energy: -71.947
Base-Backbone interact. energy: -0.560
local terms energy: -118.709861
where:
bonds (distance) C4'-P energy: -34.301
bonds (distance) P-C4' energy: -39.844
flat angles C4'-P-C4' energy: -19.231
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -5.981
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -596.528862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.528862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.500469 (E_RNA)
where:
Base-Base interactions energy: -408.722
where: short stacking energy: -183.420
Base-Backbone interact. energy: -0.173
local terms energy: -194.605489
where:
bonds (distance) C4'-P energy: -34.273
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -38.058
flat angles P-C4'-P energy: -27.594
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 6.972 (S_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: 414
Temperature: 0.950000
Total energy: -578.411235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.070779 (E_RNA)
where:
Base-Base interactions energy: -402.724
where: short stacking energy: -178.424
Base-Backbone interact. energy: -1.109
local terms energy: -181.357374
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -57.400
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -474.797368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.216398 (E_RNA)
where:
Base-Base interactions energy: -314.929
where: short stacking energy: -137.685
Base-Backbone interact. energy: -1.049
local terms energy: -165.238254
where:
bonds (distance) C4'-P energy: -36.254
bonds (distance) P-C4' energy: -35.542
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -37.853
Dist. restrs. and SS energy: 6.419 (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: 7
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -472.431771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.431771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.767088 (E_RNA)
where:
Base-Base interactions energy: -323.923
where: short stacking energy: -147.929
Base-Backbone interact. energy: -0.483
local terms energy: -154.360974
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -33.712
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -42.671
Dist. restrs. and SS energy: 6.335 (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: 5
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -486.533852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.777129 (E_RNA)
where:
Base-Base interactions energy: -319.649
where: short stacking energy: -140.301
Base-Backbone interact. energy: -0.004
local terms energy: -173.124382
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -37.232
flat angles P-C4'-P energy: -27.992
tors. eta vs tors. theta energy: -49.431
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -427.732827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.732827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.644133 (E_RNA)
where:
Base-Base interactions energy: -287.586
where: short stacking energy: -127.064
Base-Backbone interact. energy: -1.731
local terms energy: -144.327090
where:
bonds (distance) C4'-P energy: -35.994
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -30.457
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -315.017567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.603788 (E_RNA)
where:
Base-Base interactions energy: -203.170
where: short stacking energy: -106.803
Base-Backbone interact. energy: -0.222
local terms energy: -117.212184
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -18.830
Dist. restrs. and SS energy: 5.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -313.255145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.309004 (E_RNA)
where:
Base-Base interactions energy: -206.062
where: short stacking energy: -89.053
Base-Backbone interact. energy: -0.334
local terms energy: -113.913614
where:
bonds (distance) C4'-P energy: -33.835
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -25.796
flat angles P-C4'-P energy: -11.318
tors. eta vs tors. theta energy: -15.525
Dist. restrs. and SS energy: 7.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -294.867560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.570683 (E_RNA)
where:
Base-Base interactions energy: -195.434
where: short stacking energy: -90.867
Base-Backbone interact. energy: 1.814
local terms energy: -108.951224
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -21.123
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -16.922
Dist. restrs. and SS energy: 7.703 (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: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -285.880425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.626651 (E_RNA)
where:
Base-Base interactions energy: -173.648
where: short stacking energy: -83.615
Base-Backbone interact. energy: -0.361
local terms energy: -120.617544
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -30.295
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -21.384
Dist. restrs. and SS energy: 8.746 (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: 9
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -583.458092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.458092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.790794 (E_RNA)
where:
Base-Base interactions energy: -388.656
where: short stacking energy: -184.030
Base-Backbone interact. energy: -0.014
local terms energy: -203.120907
where:
bonds (distance) C4'-P energy: -35.119
bonds (distance) P-C4' energy: -39.388
flat angles C4'-P-C4' energy: -41.436
flat angles P-C4'-P energy: -29.970
tors. eta vs tors. theta energy: -57.208
Dist. restrs. and SS energy: 8.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -561.269928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.269928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.202099 (E_RNA)
where:
Base-Base interactions energy: -387.801
where: short stacking energy: -165.975
Base-Backbone interact. energy: -0.114
local terms energy: -181.410306
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -39.134
flat angles C4'-P-C4' energy: -40.317
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -52.282
Dist. restrs. and SS energy: 6.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -470.280612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.280612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.090904 (E_RNA)
where:
Base-Base interactions energy: -327.284
where: short stacking energy: -156.510
Base-Backbone interact. energy: -0.819
local terms energy: -149.988044
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -35.801
Dist. restrs. and SS energy: 7.810 (S_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: 415
Temperature: 1.050000
Total energy: -485.972119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.972119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.100598 (E_RNA)
where:
Base-Base interactions energy: -329.124
where: short stacking energy: -143.502
Base-Backbone interact. energy: 0.114
local terms energy: -164.090776
where:
bonds (distance) C4'-P energy: -26.995
bonds (distance) P-C4' energy: -34.831
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 7.128 (S_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: 415
Temperature: 1.100000
Total energy: -453.855372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.855372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.853731 (E_RNA)
where:
Base-Base interactions energy: -312.109
where: short stacking energy: -138.087
Base-Backbone interact. energy: 3.191
local terms energy: -151.936413
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -42.993
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -330.574859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.740169 (E_RNA)
where:
Base-Base interactions energy: -197.857
where: short stacking energy: -110.272
Base-Backbone interact. energy: 0.707
local terms energy: -139.589599
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -34.328
flat angles C4'-P-C4' energy: -35.517
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -27.692
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -396.904546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.904546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.754495 (E_RNA)
where:
Base-Base interactions energy: -263.528
where: short stacking energy: -136.678
Base-Backbone interact. energy: -0.098
local terms energy: -139.128310
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -33.871
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -339.075927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.075927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.821335 (E_RNA)
where:
Base-Base interactions energy: -199.410
where: short stacking energy: -102.429
Base-Backbone interact. energy: -0.499
local terms energy: -147.912266
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -30.496
Dist. restrs. and SS energy: 8.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -287.741007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.127713 (E_RNA)
where:
Base-Base interactions energy: -188.799
where: short stacking energy: -89.457
Base-Backbone interact. energy: -3.278
local terms energy: -109.050157
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -24.412
flat angles P-C4'-P energy: -15.182
tors. eta vs tors. theta energy: -25.825
Dist. restrs. and SS energy: 13.387 (S_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: 415
Temperature: 1.350000
Total energy: -274.560027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.560027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.365195 (E_RNA)
where:
Base-Base interactions energy: -161.711
where: short stacking energy: -78.875
Base-Backbone interact. energy: 1.194
local terms energy: -120.848953
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -19.672
Dist. restrs. and SS energy: 6.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -579.198993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.198993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.642962 (E_RNA)
where:
Base-Base interactions energy: -405.346
where: short stacking energy: -168.250
Base-Backbone interact. energy: -0.897
local terms energy: -180.400334
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -39.593
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -54.910
Dist. restrs. and SS energy: 7.444 (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: 9
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -577.223002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.606131 (E_RNA)
where:
Base-Base interactions energy: -400.851
where: short stacking energy: -176.181
Base-Backbone interact. energy: -0.187
local terms energy: -183.568448
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -28.073
tors. eta vs tors. theta energy: -58.410
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -519.360141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.456200 (E_RNA)
where:
Base-Base interactions energy: -345.117
where: short stacking energy: -160.128
Base-Backbone interact. energy: -0.329
local terms energy: -181.009905
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -38.500
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -53.561
Dist. restrs. and SS energy: 7.096 (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: 6
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -484.026147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.026147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.258219 (E_RNA)
where:
Base-Base interactions energy: -330.433
where: short stacking energy: -139.060
Base-Backbone interact. energy: -0.611
local terms energy: -159.214555
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -41.438
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -435.617513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.617513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.216499 (E_RNA)
where:
Base-Base interactions energy: -293.098
where: short stacking energy: -142.715
Base-Backbone interact. energy: -0.119
local terms energy: -148.999816
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 6.599 (S_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: 416
Temperature: 1.150000
Total energy: -328.744523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.744523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.271040 (E_RNA)
where:
Base-Base interactions energy: -197.694
where: short stacking energy: -107.247
Base-Backbone interact. energy: -0.429
local terms energy: -140.148594
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -31.110
Dist. restrs. and SS energy: 9.527 (S_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: -438.537758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.338964 (E_RNA)
where:
Base-Base interactions energy: -288.717
where: short stacking energy: -128.278
Base-Backbone interact. energy: 1.762
local terms energy: -158.641349
where:
bonds (distance) C4'-P energy: -32.723
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -39.227
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -371.626258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.531375 (E_RNA)
where:
Base-Base interactions energy: -240.535
where: short stacking energy: -105.991
Base-Backbone interact. energy: 2.040
local terms energy: -140.036410
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -24.172
Dist. restrs. and SS energy: 6.905 (S_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: 416
Temperature: 1.300000
Total energy: -291.572384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.572384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.126124 (E_RNA)
where:
Base-Base interactions energy: -177.197
where: short stacking energy: -69.988
Base-Backbone interact. energy: -1.024
local terms energy: -119.905168
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -284.474705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.474705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.731975 (E_RNA)
where:
Base-Base interactions energy: -167.867
where: short stacking energy: -72.952
Base-Backbone interact. energy: -0.069
local terms energy: -124.617348
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -22.470
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -578.807419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.807419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.800653 (E_RNA)
where:
Base-Base interactions energy: -405.000
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.934
local terms energy: -180.184817
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -38.604
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -59.876
Dist. restrs. and SS energy: 6.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -521.996966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.996966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.204854 (E_RNA)
where:
Base-Base interactions energy: -361.113
where: short stacking energy: -147.403
Base-Backbone interact. energy: -0.493
local terms energy: -167.598996
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -37.940
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -43.192
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -564.822881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.822881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.614918 (E_RNA)
where:
Base-Base interactions energy: -390.060
where: short stacking energy: -178.130
Base-Backbone interact. energy: -0.067
local terms energy: -181.488314
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -37.423
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -57.274
Dist. restrs. and SS energy: 6.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -459.864202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.864202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.148953 (E_RNA)
where:
Base-Base interactions energy: -300.290
where: short stacking energy: -144.114
Base-Backbone interact. energy: -0.202
local terms energy: -166.656895
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -41.420
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 7.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -476.361835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.034908 (E_RNA)
where:
Base-Base interactions energy: -322.990
where: short stacking energy: -146.029
Base-Backbone interact. energy: -0.094
local terms energy: -158.950746
where:
bonds (distance) C4'-P energy: -23.342
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -39.180
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -37.935
Dist. restrs. and SS energy: 5.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -455.974007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.974007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.914740 (E_RNA)
where:
Base-Base interactions energy: -311.071
where: short stacking energy: -136.268
Base-Backbone interact. energy: -0.775
local terms energy: -151.068866
where:
bonds (distance) C4'-P energy: -29.792
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -35.066
Dist. restrs. and SS energy: 6.941 (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: 4
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -351.810653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.810653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.130713 (E_RNA)
where:
Base-Base interactions energy: -204.048
where: short stacking energy: -123.594
Base-Backbone interact. energy: 0.210
local terms energy: -154.292684
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -38.931
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -37.576
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -340.426209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.426209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.206545 (E_RNA)
where:
Base-Base interactions energy: -218.842
where: short stacking energy: -99.203
Base-Backbone interact. energy: -0.536
local terms energy: -127.827772
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -20.549
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -337.851108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.851108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.828241 (E_RNA)
where:
Base-Base interactions energy: -211.332
where: short stacking energy: -94.645
Base-Backbone interact. energy: -0.174
local terms energy: -132.321631
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -25.083
Dist. restrs. and SS energy: 5.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -239.666208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.620374 (E_RNA)
where:
Base-Base interactions energy: -144.051
where: short stacking energy: -67.975
Base-Backbone interact. energy: -0.532
local terms energy: -101.037574
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -0.399
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -525.253670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.660809 (E_RNA)
where:
Base-Base interactions energy: -365.118
where: short stacking energy: -148.367
Base-Backbone interact. energy: -0.564
local terms energy: -166.978940
where:
bonds (distance) C4'-P energy: -36.192
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -40.007
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -571.498790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.491248 (E_RNA)
where:
Base-Base interactions energy: -392.683
where: short stacking energy: -163.796
Base-Backbone interact. energy: 0.106
local terms energy: -184.914349
where:
bonds (distance) C4'-P energy: -31.795
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -55.395
Dist. restrs. and SS energy: 5.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -557.794715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.273849 (E_RNA)
where:
Base-Base interactions energy: -387.496
where: short stacking energy: -169.431
Base-Backbone interact. energy: -0.101
local terms energy: -176.676661
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -36.838
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -52.852
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -462.793782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.793782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.008150 (E_RNA)
where:
Base-Base interactions energy: -298.747
where: short stacking energy: -147.695
Base-Backbone interact. energy: 0.499
local terms energy: -170.760221
where:
bonds (distance) C4'-P energy: -35.212
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -44.419
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -461.174215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.174215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.280864 (E_RNA)
where:
Base-Base interactions energy: -327.477
where: short stacking energy: -133.858
Base-Backbone interact. energy: -0.288
local terms energy: -141.477485
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -41.469
Dist. restrs. and SS energy: 7.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -448.464907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.464907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.593115 (E_RNA)
where:
Base-Base interactions energy: -310.897
where: short stacking energy: -133.064
Base-Backbone interact. energy: -1.303
local terms energy: -143.392698
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 7.128 (S_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: 418
Temperature: 1.200000
Total energy: -352.297076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.297076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.235481 (E_RNA)
where:
Base-Base interactions energy: -229.867
where: short stacking energy: -89.957
Base-Backbone interact. energy: -1.308
local terms energy: -128.060491
where:
bonds (distance) C4'-P energy: -30.097
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -16.907
Dist. restrs. and SS energy: 6.938 (S_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: 418
Temperature: 1.250000
Total energy: -308.598790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.598790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.038332 (E_RNA)
where:
Base-Base interactions energy: -193.990
where: short stacking energy: -106.402
Base-Backbone interact. energy: 1.549
local terms energy: -122.598005
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -36.143
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -26.116
Dist. restrs. and SS energy: 6.440 (S_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: 418
Temperature: 1.300000
Total energy: -346.473263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.041117 (E_RNA)
where:
Base-Base interactions energy: -217.820
where: short stacking energy: -99.039
Base-Backbone interact. energy: -1.198
local terms energy: -134.022927
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -34.424
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -23.073
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -220.409963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.409963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.823925 (E_RNA)
where:
Base-Base interactions energy: -121.591
where: short stacking energy: -69.608
Base-Backbone interact. energy: 0.390
local terms energy: -106.622487
where:
bonds (distance) C4'-P energy: -20.792
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -19.062
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -530.874409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.874409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.904283 (E_RNA)
where:
Base-Base interactions energy: -369.810
where: short stacking energy: -160.275
Base-Backbone interact. energy: -0.168
local terms energy: -167.926726
where:
bonds (distance) C4'-P energy: -31.282
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -43.875
Dist. restrs. and SS energy: 7.030 (S_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: 419
Temperature: 0.950000
Total energy: -573.198170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.198170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.252831 (E_RNA)
where:
Base-Base interactions energy: -393.286
where: short stacking energy: -171.800
Base-Backbone interact. energy: -0.387
local terms energy: -186.578977
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -38.468
flat angles C4'-P-C4' energy: -37.259
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -56.412
Dist. restrs. and SS energy: 7.055 (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: 1
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -565.937102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.937102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.957283 (E_RNA)
where:
Base-Base interactions energy: -395.784
where: short stacking energy: -180.543
Base-Backbone interact. energy: -0.014
local terms energy: -176.160006
where:
bonds (distance) C4'-P energy: -31.530
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -35.926
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -59.658
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -480.755487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.755487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.900043 (E_RNA)
where:
Base-Base interactions energy: -332.010
where: short stacking energy: -137.810
Base-Backbone interact. energy: 4.110
local terms energy: -160.000253
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -32.344
flat angles C4'-P-C4' energy: -36.554
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -40.360
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -441.845028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.845028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.648545 (E_RNA)
where:
Base-Base interactions energy: -294.592
where: short stacking energy: -142.712
Base-Backbone interact. energy: -0.050
local terms energy: -154.005885
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -36.175
flat angles P-C4'-P energy: -27.556
tors. eta vs tors. theta energy: -38.432
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -389.747372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.088185 (E_RNA)
where:
Base-Base interactions energy: -247.405
where: short stacking energy: -103.362
Base-Backbone interact. energy: -1.753
local terms energy: -146.929956
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -31.978
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -420.313986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.313986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.983369 (E_RNA)
where:
Base-Base interactions energy: -272.565
where: short stacking energy: -127.892
Base-Backbone interact. energy: 1.207
local terms energy: -154.624775
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -39.003
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -29.942
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -344.873258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.979870 (E_RNA)
where:
Base-Base interactions energy: -221.418
where: short stacking energy: -94.098
Base-Backbone interact. energy: 0.717
local terms energy: -131.278848
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 7.107 (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: 419
Temperature: 1.300000
Total energy: -259.143788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.143788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.399117 (E_RNA)
where:
Base-Base interactions energy: -161.646
where: short stacking energy: -70.491
Base-Backbone interact. energy: -0.353
local terms energy: -104.399352
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -24.235
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -7.590
Dist. restrs. and SS energy: 7.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -198.252813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.252813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.807695 (E_RNA)
where:
Base-Base interactions energy: -111.487
where: short stacking energy: -53.885
Base-Backbone interact. energy: 0.680
local terms energy: -96.000217
where:
bonds (distance) C4'-P energy: -30.583
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -0.762
Dist. restrs. and SS energy: 8.555 (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: 9
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -585.170889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.170889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.257340 (E_RNA)
where:
Base-Base interactions energy: -405.380
where: short stacking energy: -173.724
Base-Backbone interact. energy: -0.423
local terms energy: -186.454601
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -34.340
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -30.648
tors. eta vs tors. theta energy: -54.476
Dist. restrs. and SS energy: 7.086 (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: 5
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -532.857086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.857086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.568850 (E_RNA)
where:
Base-Base interactions energy: -368.096
where: short stacking energy: -164.351
Base-Backbone interact. energy: -0.249
local terms energy: -171.223935
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 6.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -566.296961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.296961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.591166 (E_RNA)
where:
Base-Base interactions energy: -398.869
where: short stacking energy: -172.710
Base-Backbone interact. energy: -0.425
local terms energy: -174.297733
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -31.367
tors. eta vs tors. theta energy: -54.816
Dist. restrs. and SS energy: 7.294 (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: 10
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -486.359814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.359814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.995554 (E_RNA)
where:
Base-Base interactions energy: -325.966
where: short stacking energy: -139.183
Base-Backbone interact. energy: -0.537
local terms energy: -167.492963
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -38.613
flat angles P-C4'-P energy: -26.648
tors. eta vs tors. theta energy: -46.752
Dist. restrs. and SS energy: 7.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -421.694844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.551345 (E_RNA)
where:
Base-Base interactions energy: -267.300
where: short stacking energy: -133.399
Base-Backbone interact. energy: -0.153
local terms energy: -160.098543
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -37.614
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -39.273
Dist. restrs. and SS energy: 5.857 (S_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: -393.486976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.486976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.534448 (E_RNA)
where:
Base-Base interactions energy: -270.391
where: short stacking energy: -122.194
Base-Backbone interact. energy: -0.197
local terms energy: -130.229150
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -35.615
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -348.701727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.701727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.365675 (E_RNA)
where:
Base-Base interactions energy: -213.510
where: short stacking energy: -92.900
Base-Backbone interact. energy: -0.375
local terms energy: -141.479974
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -25.189
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -398.516317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.516317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.871148 (E_RNA)
where:
Base-Base interactions energy: -279.570
where: short stacking energy: -115.412
Base-Backbone interact. energy: -0.159
local terms energy: -125.141866
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -28.625
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -245.542787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.633650 (E_RNA)
where:
Base-Base interactions energy: -146.215
where: short stacking energy: -71.981
Base-Backbone interact. energy: 0.773
local terms energy: -112.428602
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -26.570
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -9.738
Dist. restrs. and SS energy: 12.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -256.111311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.111311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.779799 (E_RNA)
where:
Base-Base interactions energy: -148.896
where: short stacking energy: -63.445
Base-Backbone interact. energy: 0.569
local terms energy: -114.552051
where:
bonds (distance) C4'-P energy: -32.242
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -21.497
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -15.219
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -588.487436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.894589 (E_RNA)
where:
Base-Base interactions energy: -401.970
where: short stacking energy: -175.357
Base-Backbone interact. energy: -0.537
local terms energy: -192.387583
where:
bonds (distance) C4'-P energy: -33.173
bonds (distance) P-C4' energy: -37.194
flat angles C4'-P-C4' energy: -37.608
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -59.816
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -571.060857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.060857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.018044 (E_RNA)
where:
Base-Base interactions energy: -397.418
where: short stacking energy: -168.038
Base-Backbone interact. energy: -0.024
local terms energy: -179.576439
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -38.900
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -52.266
Dist. restrs. and SS energy: 5.957 (S_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: -522.760922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.760922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.294807 (E_RNA)
where:
Base-Base interactions energy: -355.274
where: short stacking energy: -153.560
Base-Backbone interact. energy: -0.034
local terms energy: -172.987448
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -30.051
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -459.438025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.924847 (E_RNA)
where:
Base-Base interactions energy: -317.697
where: short stacking energy: -142.676
Base-Backbone interact. energy: -0.510
local terms energy: -147.718138
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -37.562
Dist. restrs. and SS energy: 6.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -413.361531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.361531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.315096 (E_RNA)
where:
Base-Base interactions energy: -265.457
where: short stacking energy: -123.098
Base-Backbone interact. energy: -0.013
local terms energy: -152.845167
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -36.645
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -35.874
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -414.978894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.978894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.581999 (E_RNA)
where:
Base-Base interactions energy: -278.869
where: short stacking energy: -119.875
Base-Backbone interact. energy: -0.431
local terms energy: -143.281620
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -34.148
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -32.677
Dist. restrs. and SS energy: 7.603 (S_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: 421
Temperature: 1.200000
Total energy: -372.883799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.883799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.265429 (E_RNA)
where:
Base-Base interactions energy: -245.607
where: short stacking energy: -109.719
Base-Backbone interact. energy: -0.583
local terms energy: -133.075412
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -23.602
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -394.608404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.919243 (E_RNA)
where:
Base-Base interactions energy: -277.168
where: short stacking energy: -123.001
Base-Backbone interact. energy: -1.325
local terms energy: -122.426808
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -31.653
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: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -300.860640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.860640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.997559 (E_RNA)
where:
Base-Base interactions energy: -190.355
where: short stacking energy: -81.086
Base-Backbone interact. energy: -0.350
local terms energy: -117.292767
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -17.845
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -20.689
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -258.837337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.757530 (E_RNA)
where:
Base-Base interactions energy: -168.350
where: short stacking energy: -83.073
Base-Backbone interact. energy: -0.161
local terms energy: -103.324977
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -12.464
Dist. restrs. and SS energy: 9.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -584.283327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.283327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.298411 (E_RNA)
where:
Base-Base interactions energy: -400.317
where: short stacking energy: -180.218
Base-Backbone interact. energy: -0.216
local terms energy: -189.764982
where:
bonds (distance) C4'-P energy: -36.051
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -37.065
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -57.774
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -565.102838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.468851 (E_RNA)
where:
Base-Base interactions energy: -388.747
where: short stacking energy: -179.684
Base-Backbone interact. energy: -0.854
local terms energy: -181.867648
where:
bonds (distance) C4'-P energy: -34.702
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -36.281
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -55.696
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -517.263211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.263211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.778714 (E_RNA)
where:
Base-Base interactions energy: -349.084
where: short stacking energy: -161.671
Base-Backbone interact. energy: -1.096
local terms energy: -173.598541
where:
bonds (distance) C4'-P energy: -31.745
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -28.431
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -469.451694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.451694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.663367 (E_RNA)
where:
Base-Base interactions energy: -330.008
where: short stacking energy: -136.484
Base-Backbone interact. energy: -0.599
local terms energy: -145.057041
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -36.890
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -34.602
Dist. restrs. and SS energy: 6.212 (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: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -427.786904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.786904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.546999 (E_RNA)
where:
Base-Base interactions energy: -274.719
where: short stacking energy: -135.700
Base-Backbone interact. energy: -0.694
local terms energy: -159.134673
where:
bonds (distance) C4'-P energy: -32.777
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -37.658
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -403.418966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.313944 (E_RNA)
where:
Base-Base interactions energy: -266.880
where: short stacking energy: -114.346
Base-Backbone interact. energy: -0.068
local terms energy: -143.365357
where:
bonds (distance) C4'-P energy: -33.671
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -12.697
tors. eta vs tors. theta energy: -34.205
Dist. restrs. and SS energy: 6.895 (S_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: 422
Temperature: 1.200000
Total energy: -405.812846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.223068 (E_RNA)
where:
Base-Base interactions energy: -260.770
where: short stacking energy: -115.270
Base-Backbone interact. energy: -0.728
local terms energy: -149.724560
where:
bonds (distance) C4'-P energy: -34.037
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -27.354
Dist. restrs. and SS energy: 5.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -363.792261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.346947 (E_RNA)
where:
Base-Base interactions energy: -229.947
where: short stacking energy: -107.312
Base-Backbone interact. energy: -0.108
local terms energy: -140.291885
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -28.747
Dist. restrs. and SS energy: 6.555 (S_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: 422
Temperature: 1.300000
Total energy: -290.499792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.382555 (E_RNA)
where:
Base-Base interactions energy: -178.925
where: short stacking energy: -92.902
Base-Backbone interact. energy: -0.680
local terms energy: -116.777771
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -14.349
Dist. restrs. and SS energy: 5.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -328.318106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.318106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.157173 (E_RNA)
where:
Base-Base interactions energy: -211.021
where: short stacking energy: -98.851
Base-Backbone interact. energy: -0.651
local terms energy: -122.484775
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -21.183
flat angles P-C4'-P energy: -13.738
tors. eta vs tors. theta energy: -29.780
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -581.493939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.195902 (E_RNA)
where:
Base-Base interactions energy: -403.539
where: short stacking energy: -180.334
Base-Backbone interact. energy: 0.418
local terms energy: -185.074684
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -37.183
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -57.460
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -555.877425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.877425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.928111 (E_RNA)
where:
Base-Base interactions energy: -372.024
where: short stacking energy: -169.507
Base-Backbone interact. energy: 0.131
local terms energy: -190.035669
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -39.728
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -58.419
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -527.473127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.082818 (E_RNA)
where:
Base-Base interactions energy: -362.784
where: short stacking energy: -143.943
Base-Backbone interact. energy: 0.965
local terms energy: -173.472647
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -471.162359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.162359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.782953 (E_RNA)
where:
Base-Base interactions energy: -313.854
where: short stacking energy: -138.218
Base-Backbone interact. energy: -0.399
local terms energy: -163.530041
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -37.187
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -39.810
Dist. restrs. and SS energy: 6.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -436.402517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.402517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.021634 (E_RNA)
where:
Base-Base interactions energy: -284.571
where: short stacking energy: -121.316
Base-Backbone interact. energy: -1.513
local terms energy: -156.937330
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -36.241
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -34.643
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -415.257608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.257608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.546794 (E_RNA)
where:
Base-Base interactions energy: -282.028
where: short stacking energy: -124.570
Base-Backbone interact. energy: -0.085
local terms energy: -139.831270
where:
bonds (distance) C4'-P energy: -32.786
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -26.731
Dist. restrs. and SS energy: 6.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -370.098662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.098662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.387178 (E_RNA)
where:
Base-Base interactions energy: -249.365
where: short stacking energy: -111.308
Base-Backbone interact. energy: -0.023
local terms energy: -126.999802
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -22.385
Dist. restrs. and SS energy: 6.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -323.902199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.902199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.561375 (E_RNA)
where:
Base-Base interactions energy: -213.020
where: short stacking energy: -99.120
Base-Backbone interact. energy: -0.141
local terms energy: -116.400040
where:
bonds (distance) C4'-P energy: -21.853
bonds (distance) P-C4' energy: -34.857
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -16.890
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -322.545321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.094933 (E_RNA)
where:
Base-Base interactions energy: -211.086
where: short stacking energy: -95.120
Base-Backbone interact. energy: 0.441
local terms energy: -118.450277
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -17.623
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -334.854039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.854039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.399317 (E_RNA)
where:
Base-Base interactions energy: -218.386
where: short stacking energy: -94.241
Base-Backbone interact. energy: -0.300
local terms energy: -121.713088
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -22.167
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -23.118
Dist. restrs. and SS energy: 5.545 (S_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: 424
Temperature: 0.900000
Total energy: -581.901143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.901143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.145720 (E_RNA)
where:
Base-Base interactions energy: -408.583
where: short stacking energy: -171.391
Base-Backbone interact. energy: -0.371
local terms energy: -180.190902
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -33.918
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -57.551
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -559.182122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.182122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.611172 (E_RNA)
where:
Base-Base interactions energy: -376.432
where: short stacking energy: -169.914
Base-Backbone interact. energy: -0.692
local terms energy: -188.486403
where:
bonds (distance) C4'-P energy: -36.993
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -37.067
flat angles P-C4'-P energy: -30.244
tors. eta vs tors. theta energy: -54.744
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -529.781140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.686479 (E_RNA)
where:
Base-Base interactions energy: -363.043
where: short stacking energy: -167.407
Base-Backbone interact. energy: -0.055
local terms energy: -173.588356
where:
bonds (distance) C4'-P energy: -30.999
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -28.864
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 6.905 (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: 424
Temperature: 1.050000
Total energy: -483.365928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.365928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.076182 (E_RNA)
where:
Base-Base interactions energy: -326.767
where: short stacking energy: -146.116
Base-Backbone interact. energy: -1.135
local terms energy: -162.174084
where:
bonds (distance) C4'-P energy: -33.761
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -40.592
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -453.957915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.957915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.878434 (E_RNA)
where:
Base-Base interactions energy: -305.348
where: short stacking energy: -130.703
Base-Backbone interact. energy: -0.630
local terms energy: -154.900537
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -35.208
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -34.966
Dist. restrs. and SS energy: 6.921 (S_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: 424
Temperature: 1.150000
Total energy: -441.358768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.985092 (E_RNA)
where:
Base-Base interactions energy: -300.965
where: short stacking energy: -132.544
Base-Backbone interact. energy: -0.648
local terms energy: -147.372229
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -37.947
Dist. restrs. and SS energy: 7.626 (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: 8
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -350.413193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.413193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.478390 (E_RNA)
where:
Base-Base interactions energy: -227.615
where: short stacking energy: -111.471
Base-Backbone interact. energy: 2.576
local terms energy: -131.439599
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -35.696
Dist. restrs. and SS energy: 6.065 (S_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: 424
Temperature: 1.250000
Total energy: -330.262217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.262217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.636326 (E_RNA)
where:
Base-Base interactions energy: -208.913
where: short stacking energy: -107.061
Base-Backbone interact. energy: -0.012
local terms energy: -129.538544
where:
bonds (distance) C4'-P energy: -21.487
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -24.425
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -338.276902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.276902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.283539 (E_RNA)
where:
Base-Base interactions energy: -217.391
where: short stacking energy: -92.368
Base-Backbone interact. energy: -0.593
local terms energy: -126.299985
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -23.733
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: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -300.319932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.319932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.205595 (E_RNA)
where:
Base-Base interactions energy: -196.819
where: short stacking energy: -89.400
Base-Backbone interact. energy: -0.666
local terms energy: -108.720444
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -17.980
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -570.827005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.827005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.111582 (E_RNA)
where:
Base-Base interactions energy: -398.665
where: short stacking energy: -184.546
Base-Backbone interact. energy: -0.522
local terms energy: -178.924400
where:
bonds (distance) C4'-P energy: -32.318
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -56.397
Dist. restrs. and SS energy: 7.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -566.407009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.407009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.406824 (E_RNA)
where:
Base-Base interactions energy: -396.628
where: short stacking energy: -160.081
Base-Backbone interact. energy: -1.322
local terms energy: -175.456840
where:
bonds (distance) C4'-P energy: -34.379
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -38.730
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -519.870410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.406225 (E_RNA)
where:
Base-Base interactions energy: -358.692
where: short stacking energy: -160.862
Base-Backbone interact. energy: -0.677
local terms energy: -167.036868
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -33.566
flat angles C4'-P-C4' energy: -24.681
flat angles P-C4'-P energy: -28.692
tors. eta vs tors. theta energy: -50.392
Dist. restrs. and SS energy: 6.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -494.869105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.869105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.551888 (E_RNA)
where:
Base-Base interactions energy: -334.094
where: short stacking energy: -140.494
Base-Backbone interact. energy: 0.064
local terms energy: -167.522054
where:
bonds (distance) C4'-P energy: -32.881
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -39.188
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -42.157
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -457.627217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.421353 (E_RNA)
where:
Base-Base interactions energy: -317.604
where: short stacking energy: -134.877
Base-Backbone interact. energy: 0.334
local terms energy: -146.150787
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -39.257
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -383.029544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.029544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.962387 (E_RNA)
where:
Base-Base interactions energy: -243.146
where: short stacking energy: -107.327
Base-Backbone interact. energy: -0.500
local terms energy: -147.315858
where:
bonds (distance) C4'-P energy: -29.385
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -34.664
Dist. restrs. and SS energy: 7.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -425.406705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.571808 (E_RNA)
where:
Base-Base interactions energy: -289.171
where: short stacking energy: -143.612
Base-Backbone interact. energy: -0.478
local terms energy: -144.923000
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -37.520
Dist. restrs. and SS energy: 9.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -358.559902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.559902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.020104 (E_RNA)
where:
Base-Base interactions energy: -225.795
where: short stacking energy: -96.528
Base-Backbone interact. energy: -0.114
local terms energy: -139.110904
where:
bonds (distance) C4'-P energy: -35.636
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -23.984
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -23.555
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -288.521765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.521765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.808166 (E_RNA)
where:
Base-Base interactions energy: -192.936
where: short stacking energy: -75.421
Base-Backbone interact. energy: -0.360
local terms energy: -101.512186
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -26.722
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -12.941
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -263.082478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.082478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.434692 (E_RNA)
where:
Base-Base interactions energy: -165.574
where: short stacking energy: -67.837
Base-Backbone interact. energy: 0.250
local terms energy: -105.111216
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -22.312
flat angles P-C4'-P energy: -17.086
tors. eta vs tors. theta energy: -8.368
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -574.760106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.760106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.716680 (E_RNA)
where:
Base-Base interactions energy: -392.047
where: short stacking energy: -179.608
Base-Backbone interact. energy: -0.007
local terms energy: -189.662728
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -37.555
flat angles P-C4'-P energy: -26.772
tors. eta vs tors. theta energy: -61.055
Dist. restrs. and SS energy: 6.957 (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: 9
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -555.217969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.079878 (E_RNA)
where:
Base-Base interactions energy: -381.990
where: short stacking energy: -167.976
Base-Backbone interact. energy: 0.682
local terms energy: -179.771369
where:
bonds (distance) C4'-P energy: -33.513
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -529.845091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.845091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.530593 (E_RNA)
where:
Base-Base interactions energy: -349.777
where: short stacking energy: -160.399
Base-Backbone interact. energy: -0.023
local terms energy: -186.730760
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -37.947
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -29.584
tors. eta vs tors. theta energy: -51.871
Dist. restrs. and SS energy: 6.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -482.958722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.958722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.643215 (E_RNA)
where:
Base-Base interactions energy: -332.122
where: short stacking energy: -135.912
Base-Backbone interact. energy: -1.222
local terms energy: -156.299397
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -34.268
Dist. restrs. and SS energy: 6.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -468.808825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.808825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.122318 (E_RNA)
where:
Base-Base interactions energy: -316.664
where: short stacking energy: -129.695
Base-Backbone interact. energy: -0.867
local terms energy: -158.591260
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -32.710
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -38.973
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -382.337389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.337389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.341155 (E_RNA)
where:
Base-Base interactions energy: -251.993
where: short stacking energy: -120.557
Base-Backbone interact. energy: -0.185
local terms energy: -139.535242
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -32.173
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -31.381
Dist. restrs. and SS energy: 8.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -346.014060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.700582 (E_RNA)
where:
Base-Base interactions energy: -225.535
where: short stacking energy: -99.115
Base-Backbone interact. energy: -1.494
local terms energy: -125.670950
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -26.120
Dist. restrs. and SS energy: 6.687 (S_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: 426
Temperature: 1.250000
Total energy: -379.677964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.246034 (E_RNA)
where:
Base-Base interactions energy: -245.376
where: short stacking energy: -112.908
Base-Backbone interact. energy: 1.104
local terms energy: -141.973922
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -36.698
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -285.767525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.767525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.584502 (E_RNA)
where:
Base-Base interactions energy: -160.284
where: short stacking energy: -81.951
Base-Backbone interact. energy: -0.729
local terms energy: -130.571144
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -36.282
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -26.731
tors. eta vs tors. theta energy: -19.259
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -288.296883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.722196 (E_RNA)
where:
Base-Base interactions energy: -178.073
where: short stacking energy: -80.279
Base-Backbone interact. energy: -0.519
local terms energy: -116.388863
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -24.584
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -19.729
Dist. restrs. and SS energy: 6.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -577.147305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.147305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.456326 (E_RNA)
where:
Base-Base interactions energy: -392.928
where: short stacking energy: -176.106
Base-Backbone interact. energy: 0.480
local terms energy: -193.007828
where:
bonds (distance) C4'-P energy: -36.234
bonds (distance) P-C4' energy: -37.602
flat angles C4'-P-C4' energy: -36.802
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -57.191
Dist. restrs. and SS energy: 8.309 (S_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: 427
Temperature: 0.950000
Total energy: -533.544460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.544460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.741872 (E_RNA)
where:
Base-Base interactions energy: -366.205
where: short stacking energy: -154.570
Base-Backbone interact. energy: -0.122
local terms energy: -174.415145
where:
bonds (distance) C4'-P energy: -32.396
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -51.675
Dist. restrs. and SS energy: 7.197 (S_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: 427
Temperature: 1.000000
Total energy: -557.273013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.273013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.128454 (E_RNA)
where:
Base-Base interactions energy: -389.606
where: short stacking energy: -176.848
Base-Backbone interact. energy: -0.076
local terms energy: -174.446885
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -27.389
tors. eta vs tors. theta energy: -55.068
Dist. restrs. and SS energy: 6.855 (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: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -504.415844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.415844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.451609 (E_RNA)
where:
Base-Base interactions energy: -350.805
where: short stacking energy: -135.632
Base-Backbone interact. energy: 0.232
local terms energy: -161.144259
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -38.322
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -40.718
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -463.591954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.591954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.577963 (E_RNA)
where:
Base-Base interactions energy: -318.580
where: short stacking energy: -116.251
Base-Backbone interact. energy: -1.012
local terms energy: -150.985354
where:
bonds (distance) C4'-P energy: -33.455
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -17.783
tors. eta vs tors. theta energy: -31.512
Dist. restrs. and SS energy: 6.986 (S_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: 427
Temperature: 1.150000
Total energy: -368.984617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.984617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.745744 (E_RNA)
where:
Base-Base interactions energy: -245.799
where: short stacking energy: -122.991
Base-Backbone interact. energy: -0.434
local terms energy: -130.512651
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -25.719
Dist. restrs. and SS energy: 7.761 (S_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: 427
Temperature: 1.200000
Total energy: -353.275840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.275840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.299974 (E_RNA)
where:
Base-Base interactions energy: -230.662
where: short stacking energy: -98.181
Base-Backbone interact. energy: -1.629
local terms energy: -127.009017
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -31.511
flat angles C4'-P-C4' energy: -21.629
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -27.083
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -398.794842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.794842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.830815 (E_RNA)
where:
Base-Base interactions energy: -266.124
where: short stacking energy: -105.413
Base-Backbone interact. energy: -1.561
local terms energy: -139.145851
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -27.157
tors. eta vs tors. theta energy: -30.230
Dist. restrs. and SS energy: 8.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -280.634330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.160564 (E_RNA)
where:
Base-Base interactions energy: -164.412
where: short stacking energy: -73.863
Base-Backbone interact. energy: 0.345
local terms energy: -124.093627
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -15.878
tors. eta vs tors. theta energy: -17.334
Dist. restrs. and SS energy: 7.526 (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: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -280.764555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.764093 (E_RNA)
where:
Base-Base interactions energy: -168.179
where: short stacking energy: -83.097
Base-Backbone interact. energy: 3.039
local terms energy: -122.208263
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -13.632
Dist. restrs. and SS energy: 6.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -565.117920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.117920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.736178 (E_RNA)
where:
Base-Base interactions energy: -391.834
where: short stacking energy: -167.873
Base-Backbone interact. energy: -0.595
local terms energy: -180.307286
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -56.469
Dist. restrs. and SS energy: 7.618 (S_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: 428
Temperature: 0.950000
Total energy: -559.594463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.594463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.539289 (E_RNA)
where:
Base-Base interactions energy: -379.788
where: short stacking energy: -166.026
Base-Backbone interact. energy: 2.119
local terms energy: -189.878851
where:
bonds (distance) C4'-P energy: -33.514
bonds (distance) P-C4' energy: -38.459
flat angles C4'-P-C4' energy: -38.557
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -55.285
Dist. restrs. and SS energy: 6.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -552.221218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.208089 (E_RNA)
where:
Base-Base interactions energy: -379.027
where: short stacking energy: -164.779
Base-Backbone interact. energy: -0.173
local terms energy: -180.007975
where:
bonds (distance) C4'-P energy: -35.157
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -54.473
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -494.727401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.727401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.473949 (E_RNA)
where:
Base-Base interactions energy: -334.697
where: short stacking energy: -144.948
Base-Backbone interact. energy: -1.409
local terms energy: -166.077407
where:
bonds (distance) C4'-P energy: -29.272
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -37.508
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -43.133
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -455.871185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.394092 (E_RNA)
where:
Base-Base interactions energy: -310.014
where: short stacking energy: -127.791
Base-Backbone interact. energy: -0.344
local terms energy: -152.036551
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -34.771
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -32.809
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -370.108172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.108172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.457838 (E_RNA)
where:
Base-Base interactions energy: -247.836
where: short stacking energy: -106.160
Base-Backbone interact. energy: -0.368
local terms energy: -129.253306
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -25.322
Dist. restrs. and SS energy: 7.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -387.142629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.784261 (E_RNA)
where:
Base-Base interactions energy: -248.656
where: short stacking energy: -109.997
Base-Backbone interact. energy: -0.304
local terms energy: -143.824148
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -31.009
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -379.996795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.996795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.641039 (E_RNA)
where:
Base-Base interactions energy: -249.813
where: short stacking energy: -103.161
Base-Backbone interact. energy: -1.461
local terms energy: -135.367164
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -28.532
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -250.252755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.252755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.340786 (E_RNA)
where:
Base-Base interactions energy: -150.653
where: short stacking energy: -70.946
Base-Backbone interact. energy: 1.188
local terms energy: -106.875403
where:
bonds (distance) C4'-P energy: -35.077
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -285.481662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.784185 (E_RNA)
where:
Base-Base interactions energy: -173.597
where: short stacking energy: -89.004
Base-Backbone interact. energy: -0.343
local terms energy: -117.844890
where:
bonds (distance) C4'-P energy: -21.754
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -17.847
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -567.737669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.737669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.295503 (E_RNA)
where:
Base-Base interactions energy: -394.900
where: short stacking energy: -168.334
Base-Backbone interact. energy: -0.489
local terms energy: -178.907074
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -55.358
Dist. restrs. and SS energy: 6.558 (S_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: 429
Temperature: 0.950000
Total energy: -558.629758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.677817 (E_RNA)
where:
Base-Base interactions energy: -382.526
where: short stacking energy: -164.103
Base-Backbone interact. energy: -1.250
local terms energy: -181.902437
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -37.874
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -53.069
Dist. restrs. and SS energy: 7.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -562.998066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.998066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.593011 (E_RNA)
where:
Base-Base interactions energy: -387.181
where: short stacking energy: -168.216
Base-Backbone interact. energy: -0.034
local terms energy: -181.378363
where:
bonds (distance) C4'-P energy: -32.155
bonds (distance) P-C4' energy: -35.959
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -51.802
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -484.863464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.863464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.001579 (E_RNA)
where:
Base-Base interactions energy: -327.408
where: short stacking energy: -143.310
Base-Backbone interact. energy: -0.317
local terms energy: -164.276489
where:
bonds (distance) C4'-P energy: -34.423
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -37.623
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -38.981
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -477.035237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.788722 (E_RNA)
where:
Base-Base interactions energy: -342.783
where: short stacking energy: -148.336
Base-Backbone interact. energy: -0.938
local terms energy: -140.068468
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -43.403
Dist. restrs. and SS energy: 6.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -407.574435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.574435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.418338 (E_RNA)
where:
Base-Base interactions energy: -267.977
where: short stacking energy: -123.550
Base-Backbone interact. energy: -0.113
local terms energy: -146.328327
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -30.163
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -384.312971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.312971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.380815 (E_RNA)
where:
Base-Base interactions energy: -252.191
where: short stacking energy: -115.023
Base-Backbone interact. energy: -0.180
local terms energy: -139.009770
where:
bonds (distance) C4'-P energy: -31.052
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -333.626098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.626098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.343383 (E_RNA)
where:
Base-Base interactions energy: -219.115
where: short stacking energy: -97.572
Base-Backbone interact. energy: 0.886
local terms energy: -122.114672
where:
bonds (distance) C4'-P energy: -29.264
bonds (distance) P-C4' energy: -33.851
flat angles C4'-P-C4' energy: -25.806
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -20.498
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -265.283914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.283914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.753388 (E_RNA)
where:
Base-Base interactions energy: -175.385
where: short stacking energy: -84.751
Base-Backbone interact. energy: 0.160
local terms energy: -100.769550
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -11.012
Dist. restrs. and SS energy: 7.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -279.768210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.060959 (E_RNA)
where:
Base-Base interactions energy: -166.152
where: short stacking energy: -68.739
Base-Backbone interact. energy: -0.523
local terms energy: -119.385923
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -16.715
Dist. restrs. and SS energy: 6.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -565.915173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.915173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.757842 (E_RNA)
where:
Base-Base interactions energy: -382.270
where: short stacking energy: -168.973
Base-Backbone interact. energy: -0.677
local terms energy: -189.811136
where:
bonds (distance) C4'-P energy: -33.714
bonds (distance) P-C4' energy: -37.937
flat angles C4'-P-C4' energy: -38.849
flat angles P-C4'-P energy: -27.310
tors. eta vs tors. theta energy: -52.000
Dist. restrs. and SS energy: 6.843 (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: 9
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -545.756910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.923789 (E_RNA)
where:
Base-Base interactions energy: -378.867
where: short stacking energy: -159.660
Base-Backbone interact. energy: -0.035
local terms energy: -173.021877
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -27.527
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -555.476358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.476358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.273581 (E_RNA)
where:
Base-Base interactions energy: -367.707
where: short stacking energy: -170.154
Base-Backbone interact. energy: -0.080
local terms energy: -194.485996
where:
bonds (distance) C4'-P energy: -34.949
bonds (distance) P-C4' energy: -39.149
flat angles C4'-P-C4' energy: -38.733
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -56.076
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -483.704887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.704887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.379802 (E_RNA)
where:
Base-Base interactions energy: -318.043
where: short stacking energy: -144.873
Base-Backbone interact. energy: -0.087
local terms energy: -171.776555
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -37.807
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -483.259793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.237210 (E_RNA)
where:
Base-Base interactions energy: -338.768
where: short stacking energy: -139.719
Base-Backbone interact. energy: -1.810
local terms energy: -149.659065
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -35.662
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -35.450
Dist. restrs. and SS energy: 6.977 (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: 7
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -388.125079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.125079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.548359 (E_RNA)
where:
Base-Base interactions energy: -252.359
where: short stacking energy: -106.297
Base-Backbone interact. energy: 0.131
local terms energy: -142.320532
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -37.613
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -26.380
Dist. restrs. and SS energy: 6.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -352.593039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.480737 (E_RNA)
where:
Base-Base interactions energy: -231.515
where: short stacking energy: -91.044
Base-Backbone interact. energy: -0.925
local terms energy: -127.040600
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -22.724
Dist. restrs. and SS energy: 6.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -341.128127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.936122 (E_RNA)
where:
Base-Base interactions energy: -226.034
where: short stacking energy: -98.382
Base-Backbone interact. energy: 2.358
local terms energy: -123.260213
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -20.461
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -263.843462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.843462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.014577 (E_RNA)
where:
Base-Base interactions energy: -150.960
where: short stacking energy: -69.017
Base-Backbone interact. energy: -0.827
local terms energy: -118.227249
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -13.497
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -302.253976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.253976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.374192 (E_RNA)
where:
Base-Base interactions energy: -191.598
where: short stacking energy: -92.532
Base-Backbone interact. energy: -0.383
local terms energy: -118.393211
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -23.993
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -19.982
Dist. restrs. and SS energy: 8.120 (S_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: 431
Temperature: 0.900000
Total energy: -571.049932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.851518 (E_RNA)
where:
Base-Base interactions energy: -391.362
where: short stacking energy: -158.502
Base-Backbone interact. energy: -1.184
local terms energy: -185.305044
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -40.331
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -52.774
Dist. restrs. and SS energy: 6.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -564.944222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.944222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.597289 (E_RNA)
where:
Base-Base interactions energy: -388.950
where: short stacking energy: -171.447
Base-Backbone interact. energy: -0.547
local terms energy: -182.100198
where:
bonds (distance) C4'-P energy: -36.114
bonds (distance) P-C4' energy: -34.617
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -55.956
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -551.426444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.528618 (E_RNA)
where:
Base-Base interactions energy: -373.966
where: short stacking energy: -165.449
Base-Backbone interact. energy: -0.550
local terms energy: -183.011710
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -37.175
flat angles C4'-P-C4' energy: -37.680
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -52.911
Dist. restrs. and SS energy: 6.102 (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: 10
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -489.727077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.727077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.450152 (E_RNA)
where:
Base-Base interactions energy: -327.558
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.160
local terms energy: -169.732423
where:
bonds (distance) C4'-P energy: -33.080
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 7.723 (S_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: 431
Temperature: 1.100000
Total energy: -468.702746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.702746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.499791 (E_RNA)
where:
Base-Base interactions energy: -326.960
where: short stacking energy: -145.344
Base-Backbone interact. energy: -0.718
local terms energy: -148.821972
where:
bonds (distance) C4'-P energy: -35.003
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -34.515
Dist. restrs. and SS energy: 7.797 (S_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: 431
Temperature: 1.150000
Total energy: -408.291264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.291264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.390245 (E_RNA)
where:
Base-Base interactions energy: -271.539
where: short stacking energy: -124.638
Base-Backbone interact. energy: -0.188
local terms energy: -143.663320
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -36.081
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -34.209
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -345.400509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.400509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.560232 (E_RNA)
where:
Base-Base interactions energy: -218.832
where: short stacking energy: -88.323
Base-Backbone interact. energy: 0.422
local terms energy: -137.375740
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -18.989
Dist. restrs. and SS energy: 8.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -375.158007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.811724 (E_RNA)
where:
Base-Base interactions energy: -258.815
where: short stacking energy: -119.001
Base-Backbone interact. energy: -0.375
local terms energy: -123.621695
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -14.450
tors. eta vs tors. theta energy: -31.497
Dist. restrs. and SS energy: 7.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -283.619604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.619604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.233448 (E_RNA)
where:
Base-Base interactions energy: -173.640
where: short stacking energy: -79.195
Base-Backbone interact. energy: -1.297
local terms energy: -115.664378
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -36.748
flat angles C4'-P-C4' energy: -20.010
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -16.954
Dist. restrs. and SS energy: 6.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -280.692916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.105987 (E_RNA)
where:
Base-Base interactions energy: -159.208
where: short stacking energy: -65.732
Base-Backbone interact. energy: 1.171
local terms energy: -130.068857
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 7.413 (S_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: 432
Temperature: 0.900000
Total energy: -562.920500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.291837 (E_RNA)
where:
Base-Base interactions energy: -395.778
where: short stacking energy: -163.844
Base-Backbone interact. energy: -1.879
local terms energy: -173.634625
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -38.207
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -54.114
Dist. restrs. and SS energy: 8.371 (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: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -563.163700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.163700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.491995 (E_RNA)
where:
Base-Base interactions energy: -402.949
where: short stacking energy: -164.895
Base-Backbone interact. energy: -0.066
local terms energy: -166.477294
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -25.676
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -56.320
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -543.994507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.994507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.212321 (E_RNA)
where:
Base-Base interactions energy: -371.692
where: short stacking energy: -159.797
Base-Backbone interact. energy: -0.146
local terms energy: -179.375130
where:
bonds (distance) C4'-P energy: -39.024
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 7.218 (S_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: 432
Temperature: 1.050000
Total energy: -508.014228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.916203 (E_RNA)
where:
Base-Base interactions energy: -348.504
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.411
local terms energy: -166.001682
where:
bonds (distance) C4'-P energy: -31.643
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -463.096537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.927898 (E_RNA)
where:
Base-Base interactions energy: -316.177
where: short stacking energy: -130.509
Base-Backbone interact. energy: -0.397
local terms energy: -153.353494
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -34.763
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -37.158
Dist. restrs. and SS energy: 6.831 (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: 7
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -416.098224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.994222 (E_RNA)
where:
Base-Base interactions energy: -269.750
where: short stacking energy: -121.228
Base-Backbone interact. energy: -0.610
local terms energy: -151.634452
where:
bonds (distance) C4'-P energy: -31.366
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -34.394
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -437.832890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.832890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.851261 (E_RNA)
where:
Base-Base interactions energy: -305.885
where: short stacking energy: -130.974
Base-Backbone interact. energy: -1.282
local terms energy: -137.684517
where:
bonds (distance) C4'-P energy: -30.462
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -33.258
Dist. restrs. and SS energy: 7.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -348.089887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.089887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.903257 (E_RNA)
where:
Base-Base interactions energy: -221.034
where: short stacking energy: -97.989
Base-Backbone interact. energy: -1.271
local terms energy: -132.598915
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -36.949
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -25.416
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -290.850280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.011821 (E_RNA)
where:
Base-Base interactions energy: -161.184
where: short stacking energy: -84.228
Base-Backbone interact. energy: 1.276
local terms energy: -138.103444
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -33.218
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 7.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -290.925543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.091585 (E_RNA)
where:
Base-Base interactions energy: -189.700
where: short stacking energy: -87.004
Base-Backbone interact. energy: -0.270
local terms energy: -107.046463
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -18.761
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -566.983923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.983923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.948392 (E_RNA)
where:
Base-Base interactions energy: -391.844
where: short stacking energy: -165.721
Base-Backbone interact. energy: -0.269
local terms energy: -181.835392
where:
bonds (distance) C4'-P energy: -33.083
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -34.809
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -55.038
Dist. restrs. and SS energy: 6.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -563.204886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.204886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.419252 (E_RNA)
where:
Base-Base interactions energy: -382.871
where: short stacking energy: -157.283
Base-Backbone interact. energy: -0.383
local terms energy: -187.164585
where:
bonds (distance) C4'-P energy: -33.326
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -39.178
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -55.358
Dist. restrs. and SS energy: 7.214 (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: 9
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -543.251318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.251318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.256543 (E_RNA)
where:
Base-Base interactions energy: -371.771
where: short stacking energy: -161.607
Base-Backbone interact. energy: -0.020
local terms energy: -179.465803
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -38.738
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -53.733
Dist. restrs. and SS energy: 8.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -537.166842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.538690 (E_RNA)
where:
Base-Base interactions energy: -364.788
where: short stacking energy: -166.134
Base-Backbone interact. energy: -0.055
local terms energy: -179.694942
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -28.787
tors. eta vs tors. theta energy: -54.905
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -485.057980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.118999 (E_RNA)
where:
Base-Base interactions energy: -346.122
where: short stacking energy: -140.321
Base-Backbone interact. energy: -0.615
local terms energy: -145.382165
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -40.541
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: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -419.445726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.698142 (E_RNA)
where:
Base-Base interactions energy: -271.506
where: short stacking energy: -113.454
Base-Backbone interact. energy: -0.299
local terms energy: -153.892711
where:
bonds (distance) C4'-P energy: -33.603
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -35.011
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -405.073919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.109380 (E_RNA)
where:
Base-Base interactions energy: -281.536
where: short stacking energy: -111.140
Base-Backbone interact. energy: -0.605
local terms energy: -129.968851
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -21.642
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -25.996
Dist. restrs. and SS energy: 7.035 (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: 8
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -385.257030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.257030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.559994 (E_RNA)
where:
Base-Base interactions energy: -266.069
where: short stacking energy: -123.349
Base-Backbone interact. energy: 0.973
local terms energy: -127.464333
where:
bonds (distance) C4'-P energy: -33.244
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -9.647
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -276.025648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.264561 (E_RNA)
where:
Base-Base interactions energy: -165.705
where: short stacking energy: -72.281
Base-Backbone interact. energy: -0.419
local terms energy: -117.140722
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -8.984
Dist. restrs. and SS energy: 7.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -268.529480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.529480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.387584 (E_RNA)
where:
Base-Base interactions energy: -158.183
where: short stacking energy: -72.289
Base-Backbone interact. energy: 0.501
local terms energy: -117.018861
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -36.110
flat angles C4'-P-C4' energy: -24.125
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -13.640
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -575.025430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.025430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.058306 (E_RNA)
where:
Base-Base interactions energy: -401.391
where: short stacking energy: -171.755
Base-Backbone interact. energy: 0.449
local terms energy: -181.116817
where:
bonds (distance) C4'-P energy: -31.694
bonds (distance) P-C4' energy: -40.223
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 7.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -563.142578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.314478 (E_RNA)
where:
Base-Base interactions energy: -397.537
where: short stacking energy: -172.218
Base-Backbone interact. energy: -0.563
local terms energy: -171.213718
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -52.960
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -535.422208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.422208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.161776 (E_RNA)
where:
Base-Base interactions energy: -375.381
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.043
local terms energy: -166.737564
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -50.336
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -528.236212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.730226 (E_RNA)
where:
Base-Base interactions energy: -365.171
where: short stacking energy: -166.352
Base-Backbone interact. energy: -0.091
local terms energy: -169.468427
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -54.266
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -471.807009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.807009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.198833 (E_RNA)
where:
Base-Base interactions energy: -332.459
where: short stacking energy: -140.096
Base-Backbone interact. energy: 1.174
local terms energy: -148.677330
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 7.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -406.487095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.517898 (E_RNA)
where:
Base-Base interactions energy: -272.379
where: short stacking energy: -122.447
Base-Backbone interact. energy: -0.526
local terms energy: -140.613150
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -34.329
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -438.167292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.423111 (E_RNA)
where:
Base-Base interactions energy: -307.884
where: short stacking energy: -125.362
Base-Backbone interact. energy: -0.755
local terms energy: -135.783618
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -36.187
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -418.010264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.010264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.716047 (E_RNA)
where:
Base-Base interactions energy: -284.773
where: short stacking energy: -124.829
Base-Backbone interact. energy: -0.364
local terms energy: -140.579025
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -16.124
tors. eta vs tors. theta energy: -34.719
Dist. restrs. and SS energy: 7.706 (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: 3
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -296.401624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.401624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.073307 (E_RNA)
where:
Base-Base interactions energy: -184.582
where: short stacking energy: -80.284
Base-Backbone interact. energy: -0.313
local terms energy: -117.178083
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -23.319
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -18.549
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -300.990207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.990207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.174232 (E_RNA)
where:
Base-Base interactions energy: -198.240
where: short stacking energy: -97.431
Base-Backbone interact. energy: -0.276
local terms energy: -109.658261
where:
bonds (distance) C4'-P energy: -12.931
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -21.661
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -23.045
Dist. restrs. and SS energy: 7.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -578.029983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.029983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.634096 (E_RNA)
where:
Base-Base interactions energy: -395.308
where: short stacking energy: -178.621
Base-Backbone interact. energy: -0.484
local terms energy: -189.241173
where:
bonds (distance) C4'-P energy: -34.307
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -37.853
flat angles P-C4'-P energy: -30.346
tors. eta vs tors. theta energy: -54.602
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -563.230749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.230749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.991168 (E_RNA)
where:
Base-Base interactions energy: -382.786
where: short stacking energy: -160.271
Base-Backbone interact. energy: -0.061
local terms energy: -187.143988
where:
bonds (distance) C4'-P energy: -35.373
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -38.472
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -57.382
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -567.898282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.898282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.007009 (E_RNA)
where:
Base-Base interactions energy: -393.483
where: short stacking energy: -181.755
Base-Backbone interact. energy: -0.401
local terms energy: -180.173500
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -34.771
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -28.135
tors. eta vs tors. theta energy: -56.717
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -539.264363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.264363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.676017 (E_RNA)
where:
Base-Base interactions energy: -374.826
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.095
local terms energy: -171.834878
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -34.777
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -28.307
tors. eta vs tors. theta energy: -50.838
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -468.189525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.189525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.884324 (E_RNA)
where:
Base-Base interactions energy: -324.941
where: short stacking energy: -133.407
Base-Backbone interact. energy: -0.902
local terms energy: -149.041661
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -40.886
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -433.197411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.197411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.101447 (E_RNA)
where:
Base-Base interactions energy: -277.497
where: short stacking energy: -115.116
Base-Backbone interact. energy: -0.797
local terms energy: -161.807290
where:
bonds (distance) C4'-P energy: -35.451
bonds (distance) P-C4' energy: -34.590
flat angles C4'-P-C4' energy: -39.398
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -35.576
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -356.439538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.680891 (E_RNA)
where:
Base-Base interactions energy: -220.551
where: short stacking energy: -98.646
Base-Backbone interact. energy: -0.512
local terms energy: -142.618066
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -25.918
Dist. restrs. and SS energy: 7.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -393.169670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.169670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.535869 (E_RNA)
where:
Base-Base interactions energy: -265.017
where: short stacking energy: -116.846
Base-Backbone interact. energy: -0.720
local terms energy: -134.798576
where:
bonds (distance) C4'-P energy: -32.582
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -14.279
tors. eta vs tors. theta energy: -30.747
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -253.884215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.884215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.618241 (E_RNA)
where:
Base-Base interactions energy: -158.903
where: short stacking energy: -84.218
Base-Backbone interact. energy: 1.793
local terms energy: -103.585370
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -9.809
Dist. restrs. and SS energy: 5.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -293.548897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.326078 (E_RNA)
where:
Base-Base interactions energy: -179.848
where: short stacking energy: -80.670
Base-Backbone interact. energy: -0.423
local terms energy: -119.055670
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -18.937
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -585.430431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.430431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.255091 (E_RNA)
where:
Base-Base interactions energy: -402.757
where: short stacking energy: -174.556
Base-Backbone interact. energy: -0.014
local terms energy: -189.484126
where:
bonds (distance) C4'-P energy: -36.258
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -36.813
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -56.915
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -559.797204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.188367 (E_RNA)
where:
Base-Base interactions energy: -380.378
where: short stacking energy: -163.518
Base-Backbone interact. energy: -0.177
local terms energy: -185.633117
where:
bonds (distance) C4'-P energy: -35.712
bonds (distance) P-C4' energy: -35.580
flat angles C4'-P-C4' energy: -37.294
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -52.602
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -533.267554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.267554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.603525 (E_RNA)
where:
Base-Base interactions energy: -375.488
where: short stacking energy: -165.321
Base-Backbone interact. energy: -0.502
local terms energy: -163.614201
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -33.643
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -539.308354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.529807 (E_RNA)
where:
Base-Base interactions energy: -370.167
where: short stacking energy: -163.514
Base-Backbone interact. energy: 0.001
local terms energy: -176.363696
where:
bonds (distance) C4'-P energy: -34.773
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -54.552
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -505.628441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.373804 (E_RNA)
where:
Base-Base interactions energy: -350.597
where: short stacking energy: -141.849
Base-Backbone interact. energy: -1.009
local terms energy: -160.766966
where:
bonds (distance) C4'-P energy: -33.503
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -433.945776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.945776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.131831 (E_RNA)
where:
Base-Base interactions energy: -291.537
where: short stacking energy: -143.988
Base-Backbone interact. energy: -0.302
local terms energy: -149.292733
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -39.889
Dist. restrs. and SS energy: 7.186 (S_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: 436
Temperature: 1.200000
Total energy: -418.087196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.087196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.111853 (E_RNA)
where:
Base-Base interactions energy: -271.473
where: short stacking energy: -117.249
Base-Backbone interact. energy: 0.689
local terms energy: -154.328227
where:
bonds (distance) C4'-P energy: -33.691
bonds (distance) P-C4' energy: -37.011
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -34.890
Dist. restrs. and SS energy: 7.025 (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: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -357.648061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.648061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.958100 (E_RNA)
where:
Base-Base interactions energy: -223.885
where: short stacking energy: -110.819
Base-Backbone interact. energy: -0.939
local terms energy: -139.134811
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -36.842
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -24.687
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -313.233300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.233300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.994428 (E_RNA)
where:
Base-Base interactions energy: -186.319
where: short stacking energy: -80.195
Base-Backbone interact. energy: -0.519
local terms energy: -133.156051
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -30.483
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -24.699
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -246.559533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.559533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.830565 (E_RNA)
where:
Base-Base interactions energy: -142.209
where: short stacking energy: -71.225
Base-Backbone interact. energy: -0.460
local terms energy: -112.161494
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -5.490
Dist. restrs. and SS energy: 8.271 (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: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -582.174881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.174881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.893090 (E_RNA)
where:
Base-Base interactions energy: -403.714
where: short stacking energy: -179.944
Base-Backbone interact. energy: 3.460
local terms energy: -187.639176
where:
bonds (distance) C4'-P energy: -29.690
bonds (distance) P-C4' energy: -33.033
flat angles C4'-P-C4' energy: -39.892
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -57.917
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -551.705703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.775811 (E_RNA)
where:
Base-Base interactions energy: -382.995
where: short stacking energy: -156.166
Base-Backbone interact. energy: -0.438
local terms energy: -175.342586
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 7.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -523.312767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.312767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.598646 (E_RNA)
where:
Base-Base interactions energy: -375.113
where: short stacking energy: -155.367
Base-Backbone interact. energy: -0.017
local terms energy: -154.468679
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -45.820
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -529.301661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.094796 (E_RNA)
where:
Base-Base interactions energy: -361.682
where: short stacking energy: -165.664
Base-Backbone interact. energy: -0.005
local terms energy: -174.407825
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -38.700
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -54.135
Dist. restrs. and SS energy: 6.793 (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: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -491.534102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.534102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.012356 (E_RNA)
where:
Base-Base interactions energy: -340.094
where: short stacking energy: -131.802
Base-Backbone interact. energy: -0.808
local terms energy: -158.109953
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -33.331
flat angles C4'-P-C4' energy: -35.321
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -38.070
Dist. restrs. and SS energy: 7.478 (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: 7
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -429.735004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.735004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.478417 (E_RNA)
where:
Base-Base interactions energy: -276.823
where: short stacking energy: -131.662
Base-Backbone interact. energy: -0.439
local terms energy: -159.216585
where:
bonds (distance) C4'-P energy: -22.274
bonds (distance) P-C4' energy: -37.241
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -420.823913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.823913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.540564 (E_RNA)
where:
Base-Base interactions energy: -289.643
where: short stacking energy: -133.974
Base-Backbone interact. energy: -0.443
local terms energy: -137.455141
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -38.110
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -339.715839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.715839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.200370 (E_RNA)
where:
Base-Base interactions energy: -216.731
where: short stacking energy: -98.904
Base-Backbone interact. energy: 0.670
local terms energy: -130.139259
where:
bonds (distance) C4'-P energy: -34.652
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -22.103
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -331.482229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.023496 (E_RNA)
where:
Base-Base interactions energy: -219.428
where: short stacking energy: -76.901
Base-Backbone interact. energy: -0.786
local terms energy: -117.810189
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -11.915
Dist. restrs. and SS energy: 6.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -252.733248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.401552 (E_RNA)
where:
Base-Base interactions energy: -139.058
where: short stacking energy: -70.166
Base-Backbone interact. energy: -0.556
local terms energy: -120.787315
where:
bonds (distance) C4'-P energy: -34.556
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -8.967
Dist. restrs. and SS energy: 7.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -573.253356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.253356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.083379 (E_RNA)
where:
Base-Base interactions energy: -396.769
where: short stacking energy: -173.357
Base-Backbone interact. energy: -0.073
local terms energy: -182.241525
where:
bonds (distance) C4'-P energy: -34.532
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -58.526
Dist. restrs. and SS energy: 5.830 (S_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: 438
Temperature: 0.950000
Total energy: -558.121415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.121415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.869456 (E_RNA)
where:
Base-Base interactions energy: -382.482
where: short stacking energy: -157.041
Base-Backbone interact. energy: -0.542
local terms energy: -181.845049
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -38.982
flat angles P-C4'-P energy: -27.114
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -526.378662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.378662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.891621 (E_RNA)
where:
Base-Base interactions energy: -359.585
where: short stacking energy: -145.313
Base-Backbone interact. energy: -0.175
local terms energy: -172.131783
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 5.513 (S_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: 438
Temperature: 1.050000
Total energy: -530.016590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.016590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.590761 (E_RNA)
where:
Base-Base interactions energy: -365.743
where: short stacking energy: -167.700
Base-Backbone interact. energy: -0.008
local terms energy: -170.839928
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -37.267
flat angles P-C4'-P energy: -27.103
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 6.574 (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: 7
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -449.886278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.822660 (E_RNA)
where:
Base-Base interactions energy: -299.655
where: short stacking energy: -149.860
Base-Backbone interact. energy: -0.662
local terms energy: -155.506164
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -443.576283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.758791 (E_RNA)
where:
Base-Base interactions energy: -309.624
where: short stacking energy: -133.328
Base-Backbone interact. energy: -1.209
local terms energy: -139.925531
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 7.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -344.549565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.549565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.820639 (E_RNA)
where:
Base-Base interactions energy: -219.247
where: short stacking energy: -106.569
Base-Backbone interact. energy: 0.157
local terms energy: -132.351507
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -24.904
Dist. restrs. and SS energy: 6.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -416.772138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.772138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.751116 (E_RNA)
where:
Base-Base interactions energy: -268.804
where: short stacking energy: -126.459
Base-Backbone interact. energy: -0.550
local terms energy: -155.397114
where:
bonds (distance) C4'-P energy: -34.877
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -37.289
Dist. restrs. and SS energy: 7.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -364.395842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.395842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.048920 (E_RNA)
where:
Base-Base interactions energy: -236.426
where: short stacking energy: -107.180
Base-Backbone interact. energy: -0.638
local terms energy: -133.984483
where:
bonds (distance) C4'-P energy: -31.402
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -29.400
Dist. restrs. and SS energy: 6.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -238.631685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.631685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.022255 (E_RNA)
where:
Base-Base interactions energy: -129.179
where: short stacking energy: -74.404
Base-Backbone interact. energy: -0.984
local terms energy: -118.859967
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -24.102
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -16.318
Dist. restrs. and SS energy: 10.391 (S_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: 439
Temperature: 0.900000
Total energy: -581.967352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.967352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.845677 (E_RNA)
where:
Base-Base interactions energy: -404.247
where: short stacking energy: -172.370
Base-Backbone interact. energy: -0.126
local terms energy: -184.472244
where:
bonds (distance) C4'-P energy: -32.820
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -53.273
Dist. restrs. and SS energy: 6.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -535.602847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.602847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.796314 (E_RNA)
where:
Base-Base interactions energy: -368.795
where: short stacking energy: -156.221
Base-Backbone interact. energy: -0.147
local terms energy: -172.967133
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -36.501
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -44.234
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -512.033451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.033451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.774344 (E_RNA)
where:
Base-Base interactions energy: -352.280
where: short stacking energy: -145.636
Base-Backbone interact. energy: -0.331
local terms energy: -166.163189
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -38.785
Dist. restrs. and SS energy: 6.741 (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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -528.037291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.037291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.020313 (E_RNA)
where:
Base-Base interactions energy: -364.208
where: short stacking energy: -163.176
Base-Backbone interact. energy: 0.979
local terms energy: -172.791240
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -36.570
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -53.701
Dist. restrs. and SS energy: 7.983 (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: 7
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -438.763368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.763368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.764567 (E_RNA)
where:
Base-Base interactions energy: -287.558
where: short stacking energy: -135.620
Base-Backbone interact. energy: -0.950
local terms energy: -156.256774
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -44.332
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -469.516849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.216552 (E_RNA)
where:
Base-Base interactions energy: -325.157
where: short stacking energy: -127.910
Base-Backbone interact. energy: -1.235
local terms energy: -150.823711
where:
bonds (distance) C4'-P energy: -33.909
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -37.558
Dist. restrs. and SS energy: 7.700 (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: 2
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -378.949768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.949768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.094903 (E_RNA)
where:
Base-Base interactions energy: -243.712
where: short stacking energy: -114.295
Base-Backbone interact. energy: -0.329
local terms energy: -143.053425
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -35.609
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: -31.680
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -399.911253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.911253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.067996 (E_RNA)
where:
Base-Base interactions energy: -265.173
where: short stacking energy: -125.843
Base-Backbone interact. energy: -0.426
local terms energy: -141.673360
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -35.127
Dist. restrs. and SS energy: 7.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -329.683082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.683082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.629946 (E_RNA)
where:
Base-Base interactions energy: -222.758
where: short stacking energy: -106.149
Base-Backbone interact. energy: -0.824
local terms energy: -114.047997
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -27.387
Dist. restrs. and SS energy: 7.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -230.522104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.522104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.590289 (E_RNA)
where:
Base-Base interactions energy: -124.369
where: short stacking energy: -59.586
Base-Backbone interact. energy: 0.741
local terms energy: -112.962129
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -12.342
Dist. restrs. and SS energy: 6.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -576.107467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.107467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.240759 (E_RNA)
where:
Base-Base interactions energy: -402.743
where: short stacking energy: -182.360
Base-Backbone interact. energy: 1.510
local terms energy: -181.020420
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -60.185
Dist. restrs. and SS energy: 6.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -555.670502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.670502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.369563 (E_RNA)
where:
Base-Base interactions energy: -377.866
where: short stacking energy: -158.576
Base-Backbone interact. energy: -0.093
local terms energy: -184.416960
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -36.583
flat angles P-C4'-P energy: -30.703
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 6.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -549.430165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.965358 (E_RNA)
where:
Base-Base interactions energy: -376.399
where: short stacking energy: -163.641
Base-Backbone interact. energy: -1.417
local terms energy: -178.149215
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -36.930
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -53.339
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -496.562428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.969853 (E_RNA)
where:
Base-Base interactions energy: -332.877
where: short stacking energy: -139.410
Base-Backbone interact. energy: -0.482
local terms energy: -168.611356
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -38.068
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -491.902239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.736032 (E_RNA)
where:
Base-Base interactions energy: -334.289
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.060
local terms energy: -164.387050
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -29.879
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -425.997455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.997455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.660038 (E_RNA)
where:
Base-Base interactions energy: -278.755
where: short stacking energy: -116.603
Base-Backbone interact. energy: 0.264
local terms energy: -154.169141
where:
bonds (distance) C4'-P energy: -36.488
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -31.939
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -428.305263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.800159 (E_RNA)
where:
Base-Base interactions energy: -287.166
where: short stacking energy: -131.309
Base-Backbone interact. energy: -1.647
local terms energy: -146.987960
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -27.086
tors. eta vs tors. theta energy: -37.640
Dist. restrs. and SS energy: 7.495 (S_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: 440
Temperature: 1.250000
Total energy: -413.816454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.816454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.760286 (E_RNA)
where:
Base-Base interactions energy: -282.578
where: short stacking energy: -123.302
Base-Backbone interact. energy: -0.250
local terms energy: -136.932228
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -38.121
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -337.972790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.972790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.866480 (E_RNA)
where:
Base-Base interactions energy: -217.050
where: short stacking energy: -99.390
Base-Backbone interact. energy: -0.674
local terms energy: -128.744101
where:
bonds (distance) C4'-P energy: -26.257
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -18.212
tors. eta vs tors. theta energy: -28.452
Dist. restrs. and SS energy: 6.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -209.525539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.525539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.450233 (E_RNA)
where:
Base-Base interactions energy: -123.684
where: short stacking energy: -60.578
Base-Backbone interact. energy: -0.473
local terms energy: -95.293480
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -16.389
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 9.925 (S_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: 441
Temperature: 0.900000
Total energy: -583.301876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.301876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.354163 (E_RNA)
where:
Base-Base interactions energy: -401.397
where: short stacking energy: -192.023
Base-Backbone interact. energy: -0.100
local terms energy: -188.857152
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -35.795
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -63.038
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -552.339146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.015998 (E_RNA)
where:
Base-Base interactions energy: -372.566
where: short stacking energy: -163.430
Base-Backbone interact. energy: -0.784
local terms energy: -185.665935
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -37.182
flat angles C4'-P-C4' energy: -41.379
flat angles P-C4'-P energy: -30.910
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -537.703703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.703703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.523973 (E_RNA)
where:
Base-Base interactions energy: -363.573
where: short stacking energy: -155.326
Base-Backbone interact. energy: -0.295
local terms energy: -181.145274
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -35.419
flat angles C4'-P-C4' energy: -37.635
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -55.743
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -535.898786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.898786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.656170 (E_RNA)
where:
Base-Base interactions energy: -371.637
where: short stacking energy: -168.566
Base-Backbone interact. energy: -0.648
local terms energy: -170.370630
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -28.104
tors. eta vs tors. theta energy: -53.763
Dist. restrs. and SS energy: 6.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -486.144290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.144290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.374169 (E_RNA)
where:
Base-Base interactions energy: -315.063
where: short stacking energy: -139.411
Base-Backbone interact. energy: -0.227
local terms energy: -177.084027
where:
bonds (distance) C4'-P energy: -40.207
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -40.232
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -393.861719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.861719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.177224 (E_RNA)
where:
Base-Base interactions energy: -263.597
where: short stacking energy: -118.275
Base-Backbone interact. energy: -0.090
local terms energy: -136.490418
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -29.708
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -389.937341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.937341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.822985 (E_RNA)
where:
Base-Base interactions energy: -266.499
where: short stacking energy: -107.872
Base-Backbone interact. energy: -0.195
local terms energy: -130.129501
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -27.837
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -401.168104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.168104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.627686 (E_RNA)
where:
Base-Base interactions energy: -257.748
where: short stacking energy: -120.435
Base-Backbone interact. energy: -0.028
local terms energy: -149.851454
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -37.323
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -324.418064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.418064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.612424 (E_RNA)
where:
Base-Base interactions energy: -213.743
where: short stacking energy: -103.823
Base-Backbone interact. energy: -0.692
local terms energy: -117.176841
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -23.032
Dist. restrs. and SS energy: 7.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -265.776847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.776847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.594155 (E_RNA)
where:
Base-Base interactions energy: -168.876
where: short stacking energy: -62.293
Base-Backbone interact. energy: 1.292
local terms energy: -106.010467
where:
bonds (distance) C4'-P energy: -34.932
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -22.245
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -7.632
Dist. restrs. and SS energy: 7.817 (S_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: 442
Temperature: 0.900000
Total energy: -583.213327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.213327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.351775 (E_RNA)
where:
Base-Base interactions energy: -396.715
where: short stacking energy: -176.473
Base-Backbone interact. energy: 0.209
local terms energy: -192.845243
where:
bonds (distance) C4'-P energy: -37.974
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -36.075
flat angles P-C4'-P energy: -29.341
tors. eta vs tors. theta energy: -56.375
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -559.713355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.169671 (E_RNA)
where:
Base-Base interactions energy: -390.217
where: short stacking energy: -172.528
Base-Backbone interact. energy: -0.050
local terms energy: -175.902628
where:
bonds (distance) C4'-P energy: -36.427
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -35.300
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 6.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -547.606072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.606072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.799657 (E_RNA)
where:
Base-Base interactions energy: -381.917
where: short stacking energy: -172.930
Base-Backbone interact. energy: -0.222
local terms energy: -172.660539
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -53.451
Dist. restrs. and SS energy: 7.194 (S_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: 442
Temperature: 1.050000
Total energy: -517.321335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.321335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.074388 (E_RNA)
where:
Base-Base interactions energy: -344.594
where: short stacking energy: -152.962
Base-Backbone interact. energy: -0.517
local terms energy: -177.964038
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -41.301
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 5.753 (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: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -490.670199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.670199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.074258 (E_RNA)
where:
Base-Base interactions energy: -346.819
where: short stacking energy: -141.624
Base-Backbone interact. energy: -0.956
local terms energy: -149.298335
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -40.517
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -399.352984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.352984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.167772 (E_RNA)
where:
Base-Base interactions energy: -239.504
where: short stacking energy: -114.583
Base-Backbone interact. energy: -0.730
local terms energy: -164.932837
where:
bonds (distance) C4'-P energy: -29.908
bonds (distance) P-C4' energy: -38.785
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -38.152
Dist. restrs. and SS energy: 5.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -405.687343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.687343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.151730 (E_RNA)
where:
Base-Base interactions energy: -272.655
where: short stacking energy: -118.217
Base-Backbone interact. energy: -0.369
local terms energy: -140.127949
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -34.044
Dist. restrs. and SS energy: 7.464 (S_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: 442
Temperature: 1.250000
Total energy: -388.284235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.284235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.377694 (E_RNA)
where:
Base-Base interactions energy: -250.328
where: short stacking energy: -108.089
Base-Backbone interact. energy: -0.089
local terms energy: -143.961338
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -37.565
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -34.395
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -342.989049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.727000 (E_RNA)
where:
Base-Base interactions energy: -224.092
where: short stacking energy: -94.541
Base-Backbone interact. energy: -0.740
local terms energy: -126.534440
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -23.122
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -25.836
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -249.075646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.075646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.764015 (E_RNA)
where:
Base-Base interactions energy: -143.101
where: short stacking energy: -63.686
Base-Backbone interact. energy: -0.379
local terms energy: -115.283271
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -12.302
Dist. restrs. and SS energy: 9.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -575.375129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.375129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.102730 (E_RNA)
where:
Base-Base interactions energy: -396.923
where: short stacking energy: -170.361
Base-Backbone interact. energy: -0.282
local terms energy: -184.897857
where:
bonds (distance) C4'-P energy: -37.867
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -27.143
tors. eta vs tors. theta energy: -55.934
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -566.296681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.296681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.795391 (E_RNA)
where:
Base-Base interactions energy: -390.948
where: short stacking energy: -181.411
Base-Backbone interact. energy: -0.069
local terms energy: -182.778216
where:
bonds (distance) C4'-P energy: -39.612
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -36.754
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -52.703
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -556.368600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.368600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.487239 (E_RNA)
where:
Base-Base interactions energy: -386.447
where: short stacking energy: -166.861
Base-Backbone interact. energy: -0.150
local terms energy: -175.889798
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -31.754
flat angles P-C4'-P energy: -28.279
tors. eta vs tors. theta energy: -55.630
Dist. restrs. and SS energy: 6.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -520.331440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.331440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.622494 (E_RNA)
where:
Base-Base interactions energy: -356.630
where: short stacking energy: -163.306
Base-Backbone interact. energy: -0.664
local terms energy: -171.328264
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -55.523
Dist. restrs. and SS energy: 8.291 (S_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: 443
Temperature: 1.100000
Total energy: -473.023818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.023818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.061772 (E_RNA)
where:
Base-Base interactions energy: -319.881
where: short stacking energy: -134.952
Base-Backbone interact. energy: -1.082
local terms energy: -159.098906
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -38.393
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -38.729
Dist. restrs. and SS energy: 7.038 (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: 7
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -426.645581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.840683 (E_RNA)
where:
Base-Base interactions energy: -278.878
where: short stacking energy: -133.249
Base-Backbone interact. energy: -0.140
local terms energy: -153.823564
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -38.886
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -367.202310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.202310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.481063 (E_RNA)
where:
Base-Base interactions energy: -235.592
where: short stacking energy: -104.834
Base-Backbone interact. energy: -0.532
local terms energy: -137.356828
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -27.144
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -357.741759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.741759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.174151 (E_RNA)
where:
Base-Base interactions energy: -240.266
where: short stacking energy: -112.632
Base-Backbone interact. energy: -0.465
local terms energy: -123.443397
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 6.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -389.484722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.484722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.535177 (E_RNA)
where:
Base-Base interactions energy: -239.265
where: short stacking energy: -108.950
Base-Backbone interact. energy: -0.070
local terms energy: -156.200284
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -34.701
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -35.694
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -270.247477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.247477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.449343 (E_RNA)
where:
Base-Base interactions energy: -154.690
where: short stacking energy: -77.165
Base-Backbone interact. energy: 1.861
local terms energy: -123.620500
where:
bonds (distance) C4'-P energy: -29.309
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -20.935
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -571.484302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.907614 (E_RNA)
where:
Base-Base interactions energy: -397.599
where: short stacking energy: -164.079
Base-Backbone interact. energy: -0.556
local terms energy: -181.970884
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -36.181
flat angles C4'-P-C4' energy: -36.056
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -55.067
Dist. restrs. and SS energy: 6.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -556.392208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.392208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.577483 (E_RNA)
where:
Base-Base interactions energy: -379.269
where: short stacking energy: -165.609
Base-Backbone interact. energy: 0.085
local terms energy: -183.393591
where:
bonds (distance) C4'-P energy: -33.671
bonds (distance) P-C4' energy: -37.509
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -49.097
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: 3, replica: 10
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -545.892979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.176316 (E_RNA)
where:
Base-Base interactions energy: -369.878
where: short stacking energy: -164.619
Base-Backbone interact. energy: -1.235
local terms energy: -181.063829
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -51.309
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -516.992995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.015091 (E_RNA)
where:
Base-Base interactions energy: -351.224
where: short stacking energy: -152.541
Base-Backbone interact. energy: -0.011
local terms energy: -171.780254
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -36.571
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -490.302198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.302198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.290700 (E_RNA)
where:
Base-Base interactions energy: -335.851
where: short stacking energy: -147.887
Base-Backbone interact. energy: -0.451
local terms energy: -161.988854
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 7.989 (S_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: 444
Temperature: 1.150000
Total energy: -412.219834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.344518 (E_RNA)
where:
Base-Base interactions energy: -284.292
where: short stacking energy: -114.184
Base-Backbone interact. energy: -0.625
local terms energy: -133.427551
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -31.119
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -24.334
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -395.803954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.803954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.836552 (E_RNA)
where:
Base-Base interactions energy: -273.671
where: short stacking energy: -112.724
Base-Backbone interact. energy: 0.770
local terms energy: -127.935370
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -23.720
Dist. restrs. and SS energy: 5.033 (S_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: 444
Temperature: 1.250000
Total energy: -378.739585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.739585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.426888 (E_RNA)
where:
Base-Base interactions energy: -237.234
where: short stacking energy: -111.208
Base-Backbone interact. energy: 0.802
local terms energy: -148.994730
where:
bonds (distance) C4'-P energy: -30.955
bonds (distance) P-C4' energy: -37.518
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -27.985
Dist. restrs. and SS energy: 6.687 (S_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: 444
Temperature: 1.300000
Total energy: -365.144827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.276795 (E_RNA)
where:
Base-Base interactions energy: -237.804
where: short stacking energy: -108.780
Base-Backbone interact. energy: -0.609
local terms energy: -137.316873
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -28.766
Dist. restrs. and SS energy: 8.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -242.567549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.567549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.290322 (E_RNA)
where:
Base-Base interactions energy: -142.770
where: short stacking energy: -67.044
Base-Backbone interact. energy: 1.793
local terms energy: -108.312688
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -36.003
flat angles C4'-P-C4' energy: -24.675
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -6.871
Dist. restrs. and SS energy: 6.723 (S_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: 445
Temperature: 0.900000
Total energy: -579.205455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.205455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.756747 (E_RNA)
where:
Base-Base interactions energy: -405.117
where: short stacking energy: -179.388
Base-Backbone interact. energy: -0.619
local terms energy: -180.020994
where:
bonds (distance) C4'-P energy: -37.041
bonds (distance) P-C4' energy: -32.508
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -57.866
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -556.164801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.908028 (E_RNA)
where:
Base-Base interactions energy: -382.151
where: short stacking energy: -172.283
Base-Backbone interact. energy: -0.173
local terms energy: -182.012511
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -33.907
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -54.959
Dist. restrs. and SS energy: 7.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -553.378599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.378599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.733659 (E_RNA)
where:
Base-Base interactions energy: -380.263
where: short stacking energy: -159.597
Base-Backbone interact. energy: -0.857
local terms energy: -178.614317
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -36.423
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -52.495
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -521.402764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.402764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.040826 (E_RNA)
where:
Base-Base interactions energy: -366.935
where: short stacking energy: -162.418
Base-Backbone interact. energy: 0.456
local terms energy: -161.561823
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -51.377
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -490.133229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.133229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.776307 (E_RNA)
where:
Base-Base interactions energy: -328.361
where: short stacking energy: -141.474
Base-Backbone interact. energy: -0.355
local terms energy: -168.059871
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -419.473989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.473989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.716827 (E_RNA)
where:
Base-Base interactions energy: -280.708
where: short stacking energy: -118.783
Base-Backbone interact. energy: 1.678
local terms energy: -146.686182
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -31.923
Dist. restrs. and SS energy: 6.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -406.186101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.186101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.009199 (E_RNA)
where:
Base-Base interactions energy: -270.411
where: short stacking energy: -121.058
Base-Backbone interact. energy: -1.053
local terms energy: -139.962634
where:
bonds (distance) C4'-P energy: -33.493
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -29.928
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -373.452875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.452875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.427307 (E_RNA)
where:
Base-Base interactions energy: -238.991
where: short stacking energy: -104.024
Base-Backbone interact. energy: -0.953
local terms energy: -138.483511
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -33.888
flat angles C4'-P-C4' energy: -35.045
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -27.331
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -368.789605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.789605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.616262 (E_RNA)
where:
Base-Base interactions energy: -243.032
where: short stacking energy: -107.344
Base-Backbone interact. energy: 0.813
local terms energy: -134.397680
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -26.852
Dist. restrs. and SS energy: 7.827 (S_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: 445
Temperature: 1.350000
Total energy: -236.590042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.590042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.430176 (E_RNA)
where:
Base-Base interactions energy: -139.267
where: short stacking energy: -67.766
Base-Backbone interact. energy: 1.482
local terms energy: -103.797853
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -8.784
tors. eta vs tors. theta energy: -11.263
Dist. restrs. and SS energy: 4.840 (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: 1
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -578.313856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.313856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.463958 (E_RNA)
where:
Base-Base interactions energy: -392.843
where: short stacking energy: -164.842
Base-Backbone interact. energy: -0.119
local terms energy: -191.502066
where:
bonds (distance) C4'-P energy: -35.746
bonds (distance) P-C4' energy: -36.140
flat angles C4'-P-C4' energy: -38.324
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -58.241
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -537.425350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.227516 (E_RNA)
where:
Base-Base interactions energy: -376.150
where: short stacking energy: -170.100
Base-Backbone interact. energy: -0.094
local terms energy: -168.434742
where:
bonds (distance) C4'-P energy: -33.653
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -50.636
Dist. restrs. and SS energy: 6.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -543.823664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.823664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.753829 (E_RNA)
where:
Base-Base interactions energy: -377.835
where: short stacking energy: -159.985
Base-Backbone interact. energy: -0.130
local terms energy: -174.830743
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -51.759
Dist. restrs. and SS energy: 6.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -524.292617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.292617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.155857 (E_RNA)
where:
Base-Base interactions energy: -360.120
where: short stacking energy: -160.513
Base-Backbone interact. energy: -0.846
local terms energy: -170.189129
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -36.219
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -52.693
Dist. restrs. and SS energy: 6.863 (S_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: 446
Temperature: 1.100000
Total energy: -495.083270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.083270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.767063 (E_RNA)
where:
Base-Base interactions energy: -338.671
where: short stacking energy: -138.124
Base-Backbone interact. energy: -0.205
local terms energy: -161.891528
where:
bonds (distance) C4'-P energy: -34.142
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -35.941
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -398.520417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.520417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.818655 (E_RNA)
where:
Base-Base interactions energy: -254.818
where: short stacking energy: -113.680
Base-Backbone interact. energy: -0.776
local terms energy: -149.224833
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -33.572
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -373.046528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.046528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.339777 (E_RNA)
where:
Base-Base interactions energy: -238.514
where: short stacking energy: -107.411
Base-Backbone interact. energy: -1.192
local terms energy: -141.633345
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -26.386
Dist. restrs. and SS energy: 8.293 (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: 446
Temperature: 1.250000
Total energy: -367.209765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.999349 (E_RNA)
where:
Base-Base interactions energy: -236.224
where: short stacking energy: -123.407
Base-Backbone interact. energy: -0.257
local terms energy: -135.518566
where:
bonds (distance) C4'-P energy: -33.242
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -27.089
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -398.131324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.131324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.960410 (E_RNA)
where:
Base-Base interactions energy: -268.293
where: short stacking energy: -125.318
Base-Backbone interact. energy: -0.325
local terms energy: -136.342299
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -31.974
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -208.227658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.227658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.449905 (E_RNA)
where:
Base-Base interactions energy: -112.101
where: short stacking energy: -40.205
Base-Backbone interact. energy: -0.332
local terms energy: -105.017148
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -35.686
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -5.546
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -567.095650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.095650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.788191 (E_RNA)
where:
Base-Base interactions energy: -392.181
where: short stacking energy: -171.865
Base-Backbone interact. energy: -0.022
local terms energy: -180.584488
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -34.503
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -26.119
tors. eta vs tors. theta energy: -58.373
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -555.862978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.862978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.529143 (E_RNA)
where:
Base-Base interactions energy: -389.790
where: short stacking energy: -173.987
Base-Backbone interact. energy: -0.241
local terms energy: -172.498162
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -27.675
tors. eta vs tors. theta energy: -58.396
Dist. restrs. and SS energy: 6.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -528.736145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.469351 (E_RNA)
where:
Base-Base interactions energy: -360.521
where: short stacking energy: -166.670
Base-Backbone interact. energy: -0.278
local terms energy: -175.482145
where:
bonds (distance) C4'-P energy: -35.211
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -52.015
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -501.794190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.794190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.474876 (E_RNA)
where:
Base-Base interactions energy: -347.021
where: short stacking energy: -154.681
Base-Backbone interact. energy: -0.053
local terms energy: -161.401105
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -35.602
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -44.372
Dist. restrs. and SS energy: 6.681 (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: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -524.543509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.543509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.577915 (E_RNA)
where:
Base-Base interactions energy: -363.555
where: short stacking energy: -147.474
Base-Backbone interact. energy: -0.939
local terms energy: -167.083429
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -27.980
tors. eta vs tors. theta energy: -52.435
Dist. restrs. and SS energy: 7.034 (S_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: 447
Temperature: 1.150000
Total energy: -424.475679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.475679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.206723 (E_RNA)
where:
Base-Base interactions energy: -279.073
where: short stacking energy: -122.100
Base-Backbone interact. energy: -0.608
local terms energy: -151.525528
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -33.378
flat angles C4'-P-C4' energy: -37.448
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -34.160
Dist. restrs. and SS energy: 6.731 (S_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: 447
Temperature: 1.200000
Total energy: -347.671438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.671438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.778650 (E_RNA)
where:
Base-Base interactions energy: -233.679
where: short stacking energy: -95.968
Base-Backbone interact. energy: 2.176
local terms energy: -122.275308
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -14.093
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: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -397.574105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.574105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.965399 (E_RNA)
where:
Base-Base interactions energy: -263.039
where: short stacking energy: -127.505
Base-Backbone interact. energy: -0.100
local terms energy: -140.826430
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -33.164
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -374.751614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.751614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.798316 (E_RNA)
where:
Base-Base interactions energy: -252.355
where: short stacking energy: -107.782
Base-Backbone interact. energy: 1.956
local terms energy: -130.398926
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -23.697
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -262.198195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.198195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.246669 (E_RNA)
where:
Base-Base interactions energy: -169.248
where: short stacking energy: -82.417
Base-Backbone interact. energy: -0.609
local terms energy: -99.389704
where:
bonds (distance) C4'-P energy: -15.458
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -10.051
tors. eta vs tors. theta energy: -14.850
Dist. restrs. and SS energy: 7.048 (S_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: 448
Temperature: 0.900000
Total energy: -563.664887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.246691 (E_RNA)
where:
Base-Base interactions energy: -388.125
where: short stacking energy: -169.609
Base-Backbone interact. energy: 1.184
local terms energy: -183.306200
where:
bonds (distance) C4'-P energy: -35.370
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -54.407
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -567.913899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.151557 (E_RNA)
where:
Base-Base interactions energy: -389.009
where: short stacking energy: -175.646
Base-Backbone interact. energy: -0.253
local terms energy: -184.889053
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -37.049
flat angles C4'-P-C4' energy: -35.541
flat angles P-C4'-P energy: -30.286
tors. eta vs tors. theta energy: -53.905
Dist. restrs. and SS energy: 6.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -544.986561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.986561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.156005 (E_RNA)
where:
Base-Base interactions energy: -380.397
where: short stacking energy: -165.546
Base-Backbone interact. energy: -0.202
local terms energy: -171.557111
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -55.836
Dist. restrs. and SS energy: 7.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -510.879807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.879807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.947032 (E_RNA)
where:
Base-Base interactions energy: -355.462
where: short stacking energy: -164.104
Base-Backbone interact. energy: -1.166
local terms energy: -161.319680
where:
bonds (distance) C4'-P energy: -32.935
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 7.067 (S_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: 448
Temperature: 1.100000
Total energy: -512.172016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.172016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.718998 (E_RNA)
where:
Base-Base interactions energy: -346.166
where: short stacking energy: -161.554
Base-Backbone interact. energy: -0.063
local terms energy: -172.489897
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 6.547 (S_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: 448
Temperature: 1.150000
Total energy: -436.012422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.421412 (E_RNA)
where:
Base-Base interactions energy: -291.746
where: short stacking energy: -128.007
Base-Backbone interact. energy: -1.064
local terms energy: -150.611606
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -34.841
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -399.091862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.091862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.921327 (E_RNA)
where:
Base-Base interactions energy: -256.555
where: short stacking energy: -136.457
Base-Backbone interact. energy: -0.243
local terms energy: -149.124081
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -33.700
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -35.251
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -337.704875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.704875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.149178 (E_RNA)
where:
Base-Base interactions energy: -210.747
where: short stacking energy: -91.889
Base-Backbone interact. energy: -0.279
local terms energy: -133.123638
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 6.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -371.002892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.002892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.496197 (E_RNA)
where:
Base-Base interactions energy: -262.371
where: short stacking energy: -107.791
Base-Backbone interact. energy: -0.280
local terms energy: -116.844896
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -25.661
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -27.424
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -286.071115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.071115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.655238 (E_RNA)
where:
Base-Base interactions energy: -165.939
where: short stacking energy: -81.254
Base-Backbone interact. energy: -0.304
local terms energy: -127.492228
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -38.428
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -8.788
Dist. restrs. and SS energy: 7.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -557.055403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.055403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.717234 (E_RNA)
where:
Base-Base interactions energy: -381.916
where: short stacking energy: -170.418
Base-Backbone interact. energy: -0.199
local terms energy: -182.602140
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -35.779
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -56.115
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -542.983006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.675023 (E_RNA)
where:
Base-Base interactions energy: -377.421
where: short stacking energy: -157.857
Base-Backbone interact. energy: 0.177
local terms energy: -172.430628
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -36.020
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -527.457415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.457415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.345218 (E_RNA)
where:
Base-Base interactions energy: -372.647
where: short stacking energy: -160.933
Base-Backbone interact. energy: -0.367
local terms energy: -161.331389
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -52.443
Dist. restrs. and SS energy: 6.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -507.986542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.842530 (E_RNA)
where:
Base-Base interactions energy: -356.734
where: short stacking energy: -144.549
Base-Backbone interact. energy: 0.205
local terms energy: -159.313647
where:
bonds (distance) C4'-P energy: -34.380
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -43.288
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -505.194791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.194791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.760557 (E_RNA)
where:
Base-Base interactions energy: -332.240
where: short stacking energy: -149.018
Base-Backbone interact. energy: -0.289
local terms energy: -179.231358
where:
bonds (distance) C4'-P energy: -34.675
bonds (distance) P-C4' energy: -35.438
flat angles C4'-P-C4' energy: -39.968
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -440.938303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.938303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.719147 (E_RNA)
where:
Base-Base interactions energy: -291.712
where: short stacking energy: -145.529
Base-Backbone interact. energy: -0.973
local terms energy: -155.034009
where:
bonds (distance) C4'-P energy: -30.404
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -37.143
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -418.140267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.140267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.483398 (E_RNA)
where:
Base-Base interactions energy: -284.646
where: short stacking energy: -131.100
Base-Backbone interact. energy: 1.490
local terms energy: -141.327426
where:
bonds (distance) C4'-P energy: -20.505
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -39.058
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -381.617083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.617083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.137011 (E_RNA)
where:
Base-Base interactions energy: -254.890
where: short stacking energy: -116.594
Base-Backbone interact. energy: -0.376
local terms energy: -134.870296
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -35.729
Dist. restrs. and SS energy: 8.520 (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: 4
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -327.015761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.984363 (E_RNA)
where:
Base-Base interactions energy: -218.781
where: short stacking energy: -90.702
Base-Backbone interact. energy: -0.576
local terms energy: -114.626495
where:
bonds (distance) C4'-P energy: -35.596
bonds (distance) P-C4' energy: -22.154
flat angles C4'-P-C4' energy: -19.634
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -19.942
Dist. restrs. and SS energy: 6.969 (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: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -276.753563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.753563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.587590 (E_RNA)
where:
Base-Base interactions energy: -176.403
where: short stacking energy: -86.240
Base-Backbone interact. energy: 0.507
local terms energy: -108.692073
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -11.138
Dist. restrs. and SS energy: 7.834 (S_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: 450
Temperature: 0.900000
Total energy: -559.488023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.488023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.089280 (E_RNA)
where:
Base-Base interactions energy: -383.602
where: short stacking energy: -163.321
Base-Backbone interact. energy: -0.748
local terms energy: -183.738641
where:
bonds (distance) C4'-P energy: -32.922
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -38.663
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -52.348
Dist. restrs. and SS energy: 8.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -548.081614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.649143 (E_RNA)
where:
Base-Base interactions energy: -377.295
where: short stacking energy: -160.671
Base-Backbone interact. energy: -0.419
local terms energy: -176.934620
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -36.035
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -510.345871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.345871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.592018 (E_RNA)
where:
Base-Base interactions energy: -353.573
where: short stacking energy: -158.029
Base-Backbone interact. energy: -0.498
local terms energy: -164.566466
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 8.246 (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: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -538.255401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.255401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.885366 (E_RNA)
where:
Base-Base interactions energy: -376.330
where: short stacking energy: -154.966
Base-Backbone interact. energy: -0.541
local terms energy: -167.014401
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -52.073
Dist. restrs. and SS energy: 5.630 (S_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: 450
Temperature: 1.100000
Total energy: -536.598591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.598591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.174943 (E_RNA)
where:
Base-Base interactions energy: -355.824
where: short stacking energy: -164.404
Base-Backbone interact. energy: 0.223
local terms energy: -187.573815
where:
bonds (distance) C4'-P energy: -39.537
bonds (distance) P-C4' energy: -34.577
flat angles C4'-P-C4' energy: -38.653
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -399.951027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.951027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.113262 (E_RNA)
where:
Base-Base interactions energy: -265.992
where: short stacking energy: -125.291
Base-Backbone interact. energy: -1.411
local terms energy: -138.711218
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -37.138
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -28.865
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -412.794754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.794754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.058547 (E_RNA)
where:
Base-Base interactions energy: -279.555
where: short stacking energy: -121.205
Base-Backbone interact. energy: -0.672
local terms energy: -139.830947
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -29.023
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -384.249971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.249971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.283505 (E_RNA)
where:
Base-Base interactions energy: -245.502
where: short stacking energy: -113.433
Base-Backbone interact. energy: 0.720
local terms energy: -145.502049
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -24.609
tors. eta vs tors. theta energy: -30.716
Dist. restrs. and SS energy: 6.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -315.042898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.433131 (E_RNA)
where:
Base-Base interactions energy: -198.001
where: short stacking energy: -103.931
Base-Backbone interact. energy: -0.714
local terms energy: -124.718297
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -16.624
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -285.512140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.808873 (E_RNA)
where:
Base-Base interactions energy: -181.988
where: short stacking energy: -91.010
Base-Backbone interact. energy: -0.444
local terms energy: -110.781888
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -10.195
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -558.755225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.755225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.660269 (E_RNA)
where:
Base-Base interactions energy: -387.298
where: short stacking energy: -172.468
Base-Backbone interact. energy: -1.385
local terms energy: -177.976526
where:
bonds (distance) C4'-P energy: -35.154
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -29.293
tors. eta vs tors. theta energy: -53.344
Dist. restrs. and SS energy: 7.905 (S_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: 451
Temperature: 0.950000
Total energy: -549.883374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.883374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.449135 (E_RNA)
where:
Base-Base interactions energy: -380.122
where: short stacking energy: -164.699
Base-Backbone interact. energy: -0.618
local terms energy: -175.709315
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -39.094
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -509.405079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.971148 (E_RNA)
where:
Base-Base interactions energy: -341.217
where: short stacking energy: -147.135
Base-Backbone interact. energy: -1.002
local terms energy: -174.752362
where:
bonds (distance) C4'-P energy: -34.047
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -38.856
flat angles P-C4'-P energy: -26.709
tors. eta vs tors. theta energy: -42.857
Dist. restrs. and SS energy: 7.566 (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: 10
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -530.196013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.196013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.590033 (E_RNA)
where:
Base-Base interactions energy: -368.013
where: short stacking energy: -162.914
Base-Backbone interact. energy: -0.094
local terms energy: -169.482486
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 7.394 (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: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -527.221772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.221772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.311152 (E_RNA)
where:
Base-Base interactions energy: -357.846
where: short stacking energy: -157.780
Base-Backbone interact. energy: -0.003
local terms energy: -176.462417
where:
bonds (distance) C4'-P energy: -33.506
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -37.151
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -52.381
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -449.109287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.756957 (E_RNA)
where:
Base-Base interactions energy: -303.891
where: short stacking energy: -149.978
Base-Backbone interact. energy: -0.076
local terms energy: -152.379553
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -38.315
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -36.970
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -408.328487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.328487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.820251 (E_RNA)
where:
Base-Base interactions energy: -274.095
where: short stacking energy: -121.675
Base-Backbone interact. energy: -0.661
local terms energy: -140.064641
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -28.376
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -406.665544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.503693 (E_RNA)
where:
Base-Base interactions energy: -268.429
where: short stacking energy: -119.702
Base-Backbone interact. energy: -0.219
local terms energy: -143.856317
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -38.562
flat angles C4'-P-C4' energy: -25.811
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -325.038086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.038086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.497653 (E_RNA)
where:
Base-Base interactions energy: -214.218
where: short stacking energy: -107.716
Base-Backbone interact. energy: -0.300
local terms energy: -116.979221
where:
bonds (distance) C4'-P energy: -21.667
bonds (distance) P-C4' energy: -37.359
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -20.595
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -296.139479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.139479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.773559 (E_RNA)
where:
Base-Base interactions energy: -179.339
where: short stacking energy: -87.537
Base-Backbone interact. energy: -0.614
local terms energy: -122.820860
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -19.257
Dist. restrs. and SS energy: 6.634 (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: 1
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -559.412808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.412808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.979690 (E_RNA)
where:
Base-Base interactions energy: -388.487
where: short stacking energy: -171.924
Base-Backbone interact. energy: -0.881
local terms energy: -176.611240
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -58.461
Dist. restrs. and SS energy: 6.567 (S_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: 452
Temperature: 0.950000
Total energy: -557.530886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.530886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.534403 (E_RNA)
where:
Base-Base interactions energy: -382.232
where: short stacking energy: -168.407
Base-Backbone interact. energy: -0.614
local terms energy: -182.688115
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -32.415
flat angles C4'-P-C4' energy: -37.555
flat angles P-C4'-P energy: -28.611
tors. eta vs tors. theta energy: -53.129
Dist. restrs. and SS energy: 8.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -538.428465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.428465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.258084 (E_RNA)
where:
Base-Base interactions energy: -375.127
where: short stacking energy: -166.722
Base-Backbone interact. energy: -0.137
local terms energy: -169.993541
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 6.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -513.508698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.213991 (E_RNA)
where:
Base-Base interactions energy: -357.275
where: short stacking energy: -156.496
Base-Backbone interact. energy: -0.180
local terms energy: -162.759457
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -516.531393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.030650 (E_RNA)
where:
Base-Base interactions energy: -359.118
where: short stacking energy: -158.248
Base-Backbone interact. energy: 0.155
local terms energy: -165.547998
where:
bonds (distance) C4'-P energy: -31.389
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -37.780
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -415.277182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.673808 (E_RNA)
where:
Base-Base interactions energy: -289.578
where: short stacking energy: -134.228
Base-Backbone interact. energy: -0.357
local terms energy: -133.062912
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -33.255
Dist. restrs. and SS energy: 6.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -410.526446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.926680 (E_RNA)
where:
Base-Base interactions energy: -261.424
where: short stacking energy: -107.887
Base-Backbone interact. energy: -0.112
local terms energy: -156.390532
where:
bonds (distance) C4'-P energy: -36.867
bonds (distance) P-C4' energy: -38.425
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -29.970
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -347.082419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.082419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.369465 (E_RNA)
where:
Base-Base interactions energy: -239.320
where: short stacking energy: -111.544
Base-Backbone interact. energy: -0.356
local terms energy: -114.693944
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -21.707
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -21.720
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -268.247165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.046230 (E_RNA)
where:
Base-Base interactions energy: -165.168
where: short stacking energy: -74.114
Base-Backbone interact. energy: -1.815
local terms energy: -109.063057
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -17.983
Dist. restrs. and SS energy: 7.799 (S_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: 452
Temperature: 1.350000
Total energy: -292.312620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.312620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.594249 (E_RNA)
where:
Base-Base interactions energy: -197.718
where: short stacking energy: -84.561
Base-Backbone interact. energy: 0.646
local terms energy: -102.522539
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -16.894
tors. eta vs tors. theta energy: -15.259
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -560.966533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.966533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.394320 (E_RNA)
where:
Base-Base interactions energy: -382.839
where: short stacking energy: -173.658
Base-Backbone interact. energy: -0.817
local terms energy: -184.737889
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -39.757
flat angles C4'-P-C4' energy: -35.583
flat angles P-C4'-P energy: -26.172
tors. eta vs tors. theta energy: -57.103
Dist. restrs. and SS energy: 7.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -556.858711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.858711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.093502 (E_RNA)
where:
Base-Base interactions energy: -378.988
where: short stacking energy: -173.242
Base-Backbone interact. energy: -0.017
local terms energy: -185.088270
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -34.020
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -57.829
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -536.645705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.306319 (E_RNA)
where:
Base-Base interactions energy: -366.102
where: short stacking energy: -158.366
Base-Backbone interact. energy: -0.182
local terms energy: -178.021457
where:
bonds (distance) C4'-P energy: -35.105
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 7.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -530.033519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.655921 (E_RNA)
where:
Base-Base interactions energy: -365.912
where: short stacking energy: -166.583
Base-Backbone interact. energy: 0.419
local terms energy: -172.162513
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -37.956
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -50.803
Dist. restrs. and SS energy: 7.622 (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: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -500.926466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.366066 (E_RNA)
where:
Base-Base interactions energy: -339.555
where: short stacking energy: -153.402
Base-Backbone interact. energy: 0.494
local terms energy: -168.304600
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -41.338
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -410.404686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.404686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.546085 (E_RNA)
where:
Base-Base interactions energy: -255.318
where: short stacking energy: -114.799
Base-Backbone interact. energy: -2.269
local terms energy: -159.959084
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -35.212
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -29.188
tors. eta vs tors. theta energy: -33.368
Dist. restrs. and SS energy: 7.141 (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: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -407.037550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.037550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.353625 (E_RNA)
where:
Base-Base interactions energy: -265.143
where: short stacking energy: -121.158
Base-Backbone interact. energy: 0.093
local terms energy: -149.303089
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -33.539
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -35.224
Dist. restrs. and SS energy: 7.316 (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: 2
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -337.940358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.940358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.753797 (E_RNA)
where:
Base-Base interactions energy: -217.847
where: short stacking energy: -105.048
Base-Backbone interact. energy: -0.573
local terms energy: -126.570206
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -20.745
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -319.185240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.185240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.582549 (E_RNA)
where:
Base-Base interactions energy: -201.554
where: short stacking energy: -100.440
Base-Backbone interact. energy: 0.758
local terms energy: -124.786893
where:
bonds (distance) C4'-P energy: -22.697
bonds (distance) P-C4' energy: -34.888
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -21.095
Dist. restrs. and SS energy: 6.397 (S_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: 453
Temperature: 1.350000
Total energy: -326.670369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.670369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.241583 (E_RNA)
where:
Base-Base interactions energy: -214.851
where: short stacking energy: -106.595
Base-Backbone interact. energy: -1.540
local terms energy: -117.850397
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -24.447
Dist. restrs. and SS energy: 7.571 (S_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: 454
Temperature: 0.900000
Total energy: -569.125183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.614732 (E_RNA)
where:
Base-Base interactions energy: -392.184
where: short stacking energy: -174.084
Base-Backbone interact. energy: 0.773
local terms energy: -185.203579
where:
bonds (distance) C4'-P energy: -36.204
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -56.900
Dist. restrs. and SS energy: 7.490 (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: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -544.385087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.385087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.815354 (E_RNA)
where:
Base-Base interactions energy: -379.030
where: short stacking energy: -168.128
Base-Backbone interact. energy: -0.980
local terms energy: -170.804922
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -36.105
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -52.732
Dist. restrs. and SS energy: 6.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -535.921315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.921315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.256755 (E_RNA)
where:
Base-Base interactions energy: -363.929
where: short stacking energy: -145.176
Base-Backbone interact. energy: -0.259
local terms energy: -178.068784
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -36.731
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -49.091
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -534.666797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.666797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.780416 (E_RNA)
where:
Base-Base interactions energy: -372.309
where: short stacking energy: -164.327
Base-Backbone interact. energy: -0.802
local terms energy: -169.670143
where:
bonds (distance) C4'-P energy: -33.271
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 8.114 (S_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: 454
Temperature: 1.100000
Total energy: -499.913153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.719107 (E_RNA)
where:
Base-Base interactions energy: -335.654
where: short stacking energy: -156.506
Base-Backbone interact. energy: -0.099
local terms energy: -169.966052
where:
bonds (distance) C4'-P energy: -34.438
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -47.558
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -384.133683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.133683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.998335 (E_RNA)
where:
Base-Base interactions energy: -246.817
where: short stacking energy: -108.688
Base-Backbone interact. energy: -0.467
local terms energy: -143.713720
where:
bonds (distance) C4'-P energy: -33.722
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -26.502
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -410.660703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.273146 (E_RNA)
where:
Base-Base interactions energy: -277.201
where: short stacking energy: -122.533
Base-Backbone interact. energy: -0.895
local terms energy: -139.177968
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -12.750
flat angles C4'-P-C4' energy: -37.299
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -35.736
Dist. restrs. and SS energy: 6.612 (S_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: 454
Temperature: 1.250000
Total energy: -393.558755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.558755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.250063 (E_RNA)
where:
Base-Base interactions energy: -250.446
where: short stacking energy: -108.523
Base-Backbone interact. energy: -0.359
local terms energy: -149.445295
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -39.452
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -35.598
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -326.684008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.358952 (E_RNA)
where:
Base-Base interactions energy: -203.304
where: short stacking energy: -103.469
Base-Backbone interact. energy: 0.839
local terms energy: -130.894009
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -21.362
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -285.281817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.443009 (E_RNA)
where:
Base-Base interactions energy: -168.802
where: short stacking energy: -85.044
Base-Backbone interact. energy: 1.770
local terms energy: -124.410779
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -15.616
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -567.259884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.259884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.093165 (E_RNA)
where:
Base-Base interactions energy: -395.231
where: short stacking energy: -173.440
Base-Backbone interact. energy: -0.273
local terms energy: -178.588784
where:
bonds (distance) C4'-P energy: -34.535
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -35.523
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -55.813
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -540.031224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.031224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.126915 (E_RNA)
where:
Base-Base interactions energy: -371.874
where: short stacking energy: -156.319
Base-Backbone interact. energy: -0.422
local terms energy: -174.830812
where:
bonds (distance) C4'-P energy: -31.412
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -36.588
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -47.779
Dist. restrs. and SS energy: 7.096 (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: 9
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -535.324315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.324315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.611563 (E_RNA)
where:
Base-Base interactions energy: -370.001
where: short stacking energy: -164.764
Base-Backbone interact. energy: -0.108
local terms energy: -171.502035
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -55.063
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -492.726438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.726438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.763284 (E_RNA)
where:
Base-Base interactions energy: -349.751
where: short stacking energy: -156.019
Base-Backbone interact. energy: -0.192
local terms energy: -150.821004
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -49.568
Dist. restrs. and SS energy: 8.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -493.519195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.891429 (E_RNA)
where:
Base-Base interactions energy: -345.528
where: short stacking energy: -144.185
Base-Backbone interact. energy: 0.260
local terms energy: -154.622800
where:
bonds (distance) C4'-P energy: -38.178
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -35.337
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: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -411.048021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.048021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.553452 (E_RNA)
where:
Base-Base interactions energy: -286.662
where: short stacking energy: -127.383
Base-Backbone interact. energy: -0.164
local terms energy: -131.870323
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -30.012
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -412.209444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.690149 (E_RNA)
where:
Base-Base interactions energy: -293.472
where: short stacking energy: -133.374
Base-Backbone interact. energy: 7.151
local terms energy: -133.369791
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -39.862
Dist. restrs. and SS energy: 7.481 (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: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -401.581711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.581711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.937037 (E_RNA)
where:
Base-Base interactions energy: -268.114
where: short stacking energy: -127.523
Base-Backbone interact. energy: -0.143
local terms energy: -140.679712
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -35.690
Dist. restrs. and SS energy: 7.355 (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: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -286.700329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.510496 (E_RNA)
where:
Base-Base interactions energy: -178.794
where: short stacking energy: -67.434
Base-Backbone interact. energy: -0.727
local terms energy: -115.989409
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -12.775
Dist. restrs. and SS energy: 8.810 (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: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -274.734271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.734271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.770002 (E_RNA)
where:
Base-Base interactions energy: -166.927
where: short stacking energy: -90.629
Base-Backbone interact. energy: 0.175
local terms energy: -114.017244
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -16.500
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -565.689658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.689658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.262035 (E_RNA)
where:
Base-Base interactions energy: -384.873
where: short stacking energy: -179.726
Base-Backbone interact. energy: -0.011
local terms energy: -187.378604
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -31.159
flat angles C4'-P-C4' energy: -40.202
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -59.074
Dist. restrs. and SS energy: 6.572 (S_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: 456
Temperature: 0.950000
Total energy: -542.802685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.802685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.188789 (E_RNA)
where:
Base-Base interactions energy: -370.840
where: short stacking energy: -160.397
Base-Backbone interact. energy: -0.928
local terms energy: -178.420733
where:
bonds (distance) C4'-P energy: -35.727
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -51.640
Dist. restrs. and SS energy: 7.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -544.958982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.958982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.038837 (E_RNA)
where:
Base-Base interactions energy: -375.558
where: short stacking energy: -163.240
Base-Backbone interact. energy: -0.657
local terms energy: -175.823780
where:
bonds (distance) C4'-P energy: -38.987
bonds (distance) P-C4' energy: -34.851
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -52.550
Dist. restrs. and SS energy: 7.080 (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: 5
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -513.226484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.226484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.617372 (E_RNA)
where:
Base-Base interactions energy: -342.755
where: short stacking energy: -148.493
Base-Backbone interact. energy: -1.303
local terms energy: -176.559358
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -37.915
flat angles C4'-P-C4' energy: -40.991
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -445.179309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.179309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.607903 (E_RNA)
where:
Base-Base interactions energy: -300.808
where: short stacking energy: -125.072
Base-Backbone interact. energy: 0.536
local terms energy: -151.335262
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -36.562
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -30.970
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -496.413952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.413952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.539244 (E_RNA)
where:
Base-Base interactions energy: -337.524
where: short stacking energy: -141.190
Base-Backbone interact. energy: -0.025
local terms energy: -166.005638
where:
bonds (distance) C4'-P energy: -32.883
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -37.892
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -43.093
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -444.071172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.071172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.598158 (E_RNA)
where:
Base-Base interactions energy: -298.355
where: short stacking energy: -134.759
Base-Backbone interact. energy: -0.502
local terms energy: -152.741342
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -36.767
Dist. restrs. and SS energy: 7.527 (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: 456
Temperature: 1.250000
Total energy: -382.857545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.857545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.988583 (E_RNA)
where:
Base-Base interactions energy: -238.447
where: short stacking energy: -102.261
Base-Backbone interact. energy: 1.556
local terms energy: -152.097172
where:
bonds (distance) C4'-P energy: -34.790
bonds (distance) P-C4' energy: -34.742
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -31.148
Dist. restrs. and SS energy: 6.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -289.446809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.446809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.602359 (E_RNA)
where:
Base-Base interactions energy: -165.420
where: short stacking energy: -78.777
Base-Backbone interact. energy: 2.160
local terms energy: -133.012999
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -36.968
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -16.093
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -229.336264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.336264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.601975 (E_RNA)
where:
Base-Base interactions energy: -140.397
where: short stacking energy: -59.088
Base-Backbone interact. energy: -0.218
local terms energy: -97.987273
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -25.798
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -5.474
Dist. restrs. and SS energy: 9.266 (S_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: 457
Temperature: 0.900000
Total energy: -572.794968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.010213 (E_RNA)
where:
Base-Base interactions energy: -396.998
where: short stacking energy: -178.403
Base-Backbone interact. energy: -0.714
local terms energy: -182.298285
where:
bonds (distance) C4'-P energy: -34.263
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -37.843
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -53.569
Dist. restrs. and SS energy: 7.215 (S_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: 457
Temperature: 0.950000
Total energy: -549.919225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.672811 (E_RNA)
where:
Base-Base interactions energy: -379.860
where: short stacking energy: -158.390
Base-Backbone interact. energy: -0.617
local terms energy: -176.196051
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -32.934
flat angles C4'-P-C4' energy: -35.717
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -52.726
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -527.925990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.270813 (E_RNA)
where:
Base-Base interactions energy: -366.837
where: short stacking energy: -152.861
Base-Backbone interact. energy: -0.284
local terms energy: -168.149364
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -37.697
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -16.235
tors. eta vs tors. theta energy: -51.936
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -514.048201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.048201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.787841 (E_RNA)
where:
Base-Base interactions energy: -352.533
where: short stacking energy: -154.945
Base-Backbone interact. energy: -0.202
local terms energy: -168.053243
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -464.625811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.625811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.120524 (E_RNA)
where:
Base-Base interactions energy: -319.255
where: short stacking energy: -134.708
Base-Backbone interact. energy: -0.350
local terms energy: -151.515534
where:
bonds (distance) C4'-P energy: -30.886
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -23.661
tors. eta vs tors. theta energy: -42.828
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -496.935799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.992977 (E_RNA)
where:
Base-Base interactions energy: -343.133
where: short stacking energy: -151.261
Base-Backbone interact. energy: -0.277
local terms energy: -159.583007
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -33.544
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -52.274
Dist. restrs. and SS energy: 6.057 (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: 8
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -391.670118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.789951 (E_RNA)
where:
Base-Base interactions energy: -255.112
where: short stacking energy: -105.774
Base-Backbone interact. energy: -1.323
local terms energy: -140.354386
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -27.617
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -372.976586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.976586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.069271 (E_RNA)
where:
Base-Base interactions energy: -247.090
where: short stacking energy: -112.970
Base-Backbone interact. energy: -1.057
local terms energy: -130.922683
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -35.704
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -19.554
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -283.245148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.175436 (E_RNA)
where:
Base-Base interactions energy: -177.960
where: short stacking energy: -83.697
Base-Backbone interact. energy: -0.670
local terms energy: -111.545535
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -11.712
Dist. restrs. and SS energy: 6.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -224.357784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.854598 (E_RNA)
where:
Base-Base interactions energy: -137.256
where: short stacking energy: -51.479
Base-Backbone interact. energy: 1.370
local terms energy: -96.968807
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -18.310
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -3.417
Dist. restrs. and SS energy: 8.497 (S_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: 458
Temperature: 0.900000
Total energy: -578.054799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.925694 (E_RNA)
where:
Base-Base interactions energy: -399.788
where: short stacking energy: -179.077
Base-Backbone interact. energy: -0.525
local terms energy: -184.613215
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -34.818
flat angles C4'-P-C4' energy: -37.590
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -57.413
Dist. restrs. and SS energy: 6.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -545.358782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.499690 (E_RNA)
where:
Base-Base interactions energy: -374.714
where: short stacking energy: -169.536
Base-Backbone interact. energy: -0.408
local terms energy: -177.377490
where:
bonds (distance) C4'-P energy: -34.774
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -53.235
Dist. restrs. and SS energy: 7.141 (S_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: 458
Temperature: 1.000000
Total energy: -530.418572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.418572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.740355 (E_RNA)
where:
Base-Base interactions energy: -354.373
where: short stacking energy: -157.114
Base-Backbone interact. energy: -1.053
local terms energy: -181.315163
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -34.684
flat angles C4'-P-C4' energy: -37.050
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -525.814250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.683695 (E_RNA)
where:
Base-Base interactions energy: -373.280
where: short stacking energy: -156.492
Base-Backbone interact. energy: -0.734
local terms energy: -158.669968
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -24.943
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -513.488044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.971781 (E_RNA)
where:
Base-Base interactions energy: -351.301
where: short stacking energy: -145.799
Base-Backbone interact. energy: -0.509
local terms energy: -168.162409
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 6.484 (S_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: 458
Temperature: 1.150000
Total energy: -462.368491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.368491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.507824 (E_RNA)
where:
Base-Base interactions energy: -316.688
where: short stacking energy: -147.605
Base-Backbone interact. energy: -1.081
local terms energy: -151.738605
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -39.091
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -43.380
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -421.380066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.380066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.324498 (E_RNA)
where:
Base-Base interactions energy: -294.108
where: short stacking energy: -127.310
Base-Backbone interact. energy: -1.095
local terms energy: -132.121827
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -36.734
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -361.592986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.592986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.728867 (E_RNA)
where:
Base-Base interactions energy: -238.871
where: short stacking energy: -96.499
Base-Backbone interact. energy: -0.553
local terms energy: -128.305120
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -23.382
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -307.992356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.992356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.899312 (E_RNA)
where:
Base-Base interactions energy: -206.758
where: short stacking energy: -93.831
Base-Backbone interact. energy: 2.596
local terms energy: -109.737280
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -19.335
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -246.192276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.647529 (E_RNA)
where:
Base-Base interactions energy: -146.684
where: short stacking energy: -71.167
Base-Backbone interact. energy: 0.273
local terms energy: -108.236829
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -35.308
flat angles C4'-P-C4' energy: -24.210
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -12.159
Dist. restrs. and SS energy: 8.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -581.548336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.548336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.882133 (E_RNA)
where:
Base-Base interactions energy: -395.113
where: short stacking energy: -178.681
Base-Backbone interact. energy: 0.095
local terms energy: -193.864278
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -37.919
flat angles C4'-P-C4' energy: -40.732
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -60.286
Dist. restrs. and SS energy: 7.334 (S_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: 459
Temperature: 0.950000
Total energy: -542.149181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.838809 (E_RNA)
where:
Base-Base interactions energy: -363.697
where: short stacking energy: -151.740
Base-Backbone interact. energy: -0.007
local terms energy: -185.134277
where:
bonds (distance) C4'-P energy: -37.268
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -38.811
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -53.486
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -514.920302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.342058 (E_RNA)
where:
Base-Base interactions energy: -349.892
where: short stacking energy: -149.168
Base-Backbone interact. energy: -1.723
local terms energy: -169.726998
where:
bonds (distance) C4'-P energy: -35.046
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -25.402
tors. eta vs tors. theta energy: -43.278
Dist. restrs. and SS energy: 6.422 (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: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -494.128898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.128898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.761845 (E_RNA)
where:
Base-Base interactions energy: -336.633
where: short stacking energy: -151.921
Base-Backbone interact. energy: -0.183
local terms energy: -163.945839
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -502.067911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.067911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.478560 (E_RNA)
where:
Base-Base interactions energy: -348.951
where: short stacking energy: -140.857
Base-Backbone interact. energy: -0.108
local terms energy: -160.419304
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -42.846
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -447.218294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.318774 (E_RNA)
where:
Base-Base interactions energy: -291.074
where: short stacking energy: -133.083
Base-Backbone interact. energy: 0.259
local terms energy: -162.503791
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -35.060
flat angles P-C4'-P energy: -27.452
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -442.640982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.640982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.692582 (E_RNA)
where:
Base-Base interactions energy: -302.408
where: short stacking energy: -135.857
Base-Backbone interact. energy: 0.059
local terms energy: -150.010705
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -40.468
Dist. restrs. and SS energy: 8.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -339.750072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.750072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.798462 (E_RNA)
where:
Base-Base interactions energy: -222.695
where: short stacking energy: -94.734
Base-Backbone interact. energy: -0.848
local terms energy: -122.255731
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -25.287
flat angles P-C4'-P energy: -28.758
tors. eta vs tors. theta energy: -20.427
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -270.863131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.863131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.629514 (E_RNA)
where:
Base-Base interactions energy: -167.315
where: short stacking energy: -71.745
Base-Backbone interact. energy: -0.289
local terms energy: -110.026095
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -28.688
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -6.031
Dist. restrs. and SS energy: 6.766 (S_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: 459
Temperature: 1.350000
Total energy: -254.110482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.110482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.291245 (E_RNA)
where:
Base-Base interactions energy: -152.674
where: short stacking energy: -83.998
Base-Backbone interact. energy: -0.538
local terms energy: -110.079235
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -21.961
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -18.230
Dist. restrs. and SS energy: 9.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -565.005971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.005971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.896694 (E_RNA)
where:
Base-Base interactions energy: -379.784
where: short stacking energy: -162.160
Base-Backbone interact. energy: -0.033
local terms energy: -192.079429
where:
bonds (distance) C4'-P energy: -36.800
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -37.008
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -55.727
Dist. restrs. and SS energy: 6.891 (S_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: 460
Temperature: 0.950000
Total energy: -545.595920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.595920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.274273 (E_RNA)
where:
Base-Base interactions energy: -374.934
where: short stacking energy: -162.757
Base-Backbone interact. energy: -0.345
local terms energy: -176.994916
where:
bonds (distance) C4'-P energy: -33.392
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -36.460
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -54.000
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -526.539685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.539685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.447498 (E_RNA)
where:
Base-Base interactions energy: -378.545
where: short stacking energy: -150.245
Base-Backbone interact. energy: 0.051
local terms energy: -156.150779
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -39.597
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 6.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -520.006094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.725221 (E_RNA)
where:
Base-Base interactions energy: -359.401
where: short stacking energy: -149.312
Base-Backbone interact. energy: -1.014
local terms energy: -165.310169
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -459.361946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.446600 (E_RNA)
where:
Base-Base interactions energy: -317.974
where: short stacking energy: -141.966
Base-Backbone interact. energy: 0.382
local terms energy: -147.855191
where:
bonds (distance) C4'-P energy: -26.402
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -40.752
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -492.801794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.801794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.349802 (E_RNA)
where:
Base-Base interactions energy: -336.531
where: short stacking energy: -151.150
Base-Backbone interact. energy: -0.096
local terms energy: -162.723127
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 6.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -409.284046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.284046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.380985 (E_RNA)
where:
Base-Base interactions energy: -281.435
where: short stacking energy: -124.586
Base-Backbone interact. energy: -0.040
local terms energy: -136.331552
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -31.455
Dist. restrs. and SS energy: 8.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -379.228151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.228151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.339867 (E_RNA)
where:
Base-Base interactions energy: -244.983
where: short stacking energy: -117.577
Base-Backbone interact. energy: -0.310
local terms energy: -141.047054
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -38.143
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 7.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -306.235014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.930019 (E_RNA)
where:
Base-Base interactions energy: -177.953
where: short stacking energy: -88.972
Base-Backbone interact. energy: 0.154
local terms energy: -135.130740
where:
bonds (distance) C4'-P energy: -35.050
bonds (distance) P-C4' energy: -36.955
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -17.377
tors. eta vs tors. theta energy: -18.007
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -257.897451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.897451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.903961 (E_RNA)
where:
Base-Base interactions energy: -152.646
where: short stacking energy: -82.293
Base-Backbone interact. energy: -0.404
local terms energy: -113.854204
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -5.124
tors. eta vs tors. theta energy: -20.254
Dist. restrs. and SS energy: 9.007 (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: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -568.276753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.276753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.564370 (E_RNA)
where:
Base-Base interactions energy: -396.066
where: short stacking energy: -171.315
Base-Backbone interact. energy: -0.008
local terms energy: -178.489930
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -40.840
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -56.098
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -553.594908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.398616 (E_RNA)
where:
Base-Base interactions energy: -383.466
where: short stacking energy: -168.638
Base-Backbone interact. energy: -0.599
local terms energy: -176.333586
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -35.527
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 6.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -547.331611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.331611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.404487 (E_RNA)
where:
Base-Base interactions energy: -381.460
where: short stacking energy: -163.412
Base-Backbone interact. energy: -0.436
local terms energy: -175.577605
where:
bonds (distance) C4'-P energy: -34.018
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -27.388
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 7.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -516.988827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.988827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.478906 (E_RNA)
where:
Base-Base interactions energy: -352.740
where: short stacking energy: -156.778
Base-Backbone interact. energy: -0.740
local terms energy: -169.999542
where:
bonds (distance) C4'-P energy: -33.613
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -36.069
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -53.078
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -470.349760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.666956 (E_RNA)
where:
Base-Base interactions energy: -333.147
where: short stacking energy: -144.911
Base-Backbone interact. energy: -0.442
local terms energy: -143.077882
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 6.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -472.199379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.199379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.595253 (E_RNA)
where:
Base-Base interactions energy: -327.554
where: short stacking energy: -141.449
Base-Backbone interact. energy: -0.643
local terms energy: -151.397975
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -38.224
Dist. restrs. and SS energy: 7.396 (S_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: 461
Temperature: 1.200000
Total energy: -436.997664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.997664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.545111 (E_RNA)
where:
Base-Base interactions energy: -287.708
where: short stacking energy: -147.481
Base-Backbone interact. energy: -0.292
local terms energy: -155.732650
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -34.844
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -24.179
tors. eta vs tors. theta energy: -39.961
Dist. restrs. and SS energy: 6.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -387.085981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.992821 (E_RNA)
where:
Base-Base interactions energy: -251.437
where: short stacking energy: -115.414
Base-Backbone interact. energy: 0.101
local terms energy: -141.657117
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -37.688
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -297.371815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.371815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.066450 (E_RNA)
where:
Base-Base interactions energy: -178.646
where: short stacking energy: -97.509
Base-Backbone interact. energy: 0.186
local terms energy: -124.606791
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -17.316
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -258.201491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.033888 (E_RNA)
where:
Base-Base interactions energy: -154.693
where: short stacking energy: -73.914
Base-Backbone interact. energy: -1.201
local terms energy: -113.139824
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -8.486
Dist. restrs. and SS energy: 10.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -564.989133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.989133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.339305 (E_RNA)
where:
Base-Base interactions energy: -383.279
where: short stacking energy: -176.689
Base-Backbone interact. energy: -0.459
local terms energy: -187.601370
where:
bonds (distance) C4'-P energy: -36.307
bonds (distance) P-C4' energy: -36.627
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -564.965303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.965303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.958595 (E_RNA)
where:
Base-Base interactions energy: -385.653
where: short stacking energy: -168.829
Base-Backbone interact. energy: -1.163
local terms energy: -186.142738
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -39.752
flat angles P-C4'-P energy: -31.010
tors. eta vs tors. theta energy: -57.750
Dist. restrs. and SS energy: 7.993 (S_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: 462
Temperature: 1.000000
Total energy: -520.001313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.001313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.543268 (E_RNA)
where:
Base-Base interactions energy: -365.930
where: short stacking energy: -152.731
Base-Backbone interact. energy: 0.952
local terms energy: -162.506189
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -521.112896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.754566 (E_RNA)
where:
Base-Base interactions energy: -350.091
where: short stacking energy: -154.779
Base-Backbone interact. energy: -1.201
local terms energy: -176.462948
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -35.552
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -53.426
Dist. restrs. and SS energy: 6.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -498.817713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.817713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.357714 (E_RNA)
where:
Base-Base interactions energy: -344.085
where: short stacking energy: -147.696
Base-Backbone interact. energy: 4.550
local terms energy: -165.822388
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -37.731
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 6.540 (S_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: 462
Temperature: 1.150000
Total energy: -445.872154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.872154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.084612 (E_RNA)
where:
Base-Base interactions energy: -307.944
where: short stacking energy: -128.316
Base-Backbone interact. energy: -0.358
local terms energy: -143.782516
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -38.928
Dist. restrs. and SS energy: 6.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -376.603764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.469462 (E_RNA)
where:
Base-Base interactions energy: -229.034
where: short stacking energy: -111.777
Base-Backbone interact. energy: -0.189
local terms energy: -153.245885
where:
bonds (distance) C4'-P energy: -29.397
bonds (distance) P-C4' energy: -37.631
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -34.424
Dist. restrs. and SS energy: 5.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -381.087586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.087586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.228028 (E_RNA)
where:
Base-Base interactions energy: -247.136
where: short stacking energy: -127.840
Base-Backbone interact. energy: -0.455
local terms energy: -140.636905
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -312.820834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.820834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.157233 (E_RNA)
where:
Base-Base interactions energy: -200.673
where: short stacking energy: -94.930
Base-Backbone interact. energy: -1.317
local terms energy: -116.167554
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -16.649
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -229.264760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.264760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.446206 (E_RNA)
where:
Base-Base interactions energy: -124.165
where: short stacking energy: -49.337
Base-Backbone interact. energy: -1.664
local terms energy: -110.617267
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -20.001
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -6.420
Dist. restrs. and SS energy: 7.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -576.365375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.365375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.730856 (E_RNA)
where:
Base-Base interactions energy: -394.656
where: short stacking energy: -174.151
Base-Backbone interact. energy: -0.713
local terms energy: -187.362044
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -39.089
flat angles C4'-P-C4' energy: -37.034
flat angles P-C4'-P energy: -30.355
tors. eta vs tors. theta energy: -56.586
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -569.752111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.752111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.988178 (E_RNA)
where:
Base-Base interactions energy: -387.819
where: short stacking energy: -170.855
Base-Backbone interact. energy: -1.100
local terms energy: -188.685476
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -36.486
flat angles C4'-P-C4' energy: -38.436
flat angles P-C4'-P energy: -29.247
tors. eta vs tors. theta energy: -54.568
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -529.856667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.856667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.821182 (E_RNA)
where:
Base-Base interactions energy: -353.487
where: short stacking energy: -156.465
Base-Backbone interact. energy: 0.137
local terms energy: -183.916384
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -38.240
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -54.689
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -503.301854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.301854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.851995 (E_RNA)
where:
Base-Base interactions energy: -345.320
where: short stacking energy: -148.320
Base-Backbone interact. energy: -1.251
local terms energy: -164.281089
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 7.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -500.122007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.181334 (E_RNA)
where:
Base-Base interactions energy: -332.974
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.154
local terms energy: -173.053432
where:
bonds (distance) C4'-P energy: -35.139
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -413.997281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.574426 (E_RNA)
where:
Base-Base interactions energy: -266.950
where: short stacking energy: -116.715
Base-Backbone interact. energy: -0.166
local terms energy: -153.458901
where:
bonds (distance) C4'-P energy: -36.065
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -33.287
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -412.419947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.419947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.540026 (E_RNA)
where:
Base-Base interactions energy: -269.319
where: short stacking energy: -119.098
Base-Backbone interact. energy: -0.996
local terms energy: -149.225159
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -34.335
Dist. restrs. and SS energy: 7.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -397.318610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.318610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.633870 (E_RNA)
where:
Base-Base interactions energy: -252.857
where: short stacking energy: -106.395
Base-Backbone interact. energy: -1.582
local terms energy: -149.195240
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -31.820
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -323.872212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.872212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.579275 (E_RNA)
where:
Base-Base interactions energy: -210.376
where: short stacking energy: -97.640
Base-Backbone interact. energy: 1.282
local terms energy: -121.484788
where:
bonds (distance) C4'-P energy: -33.005
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -19.399
Dist. restrs. and SS energy: 6.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -235.432137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.432137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.051494 (E_RNA)
where:
Base-Base interactions energy: -135.638
where: short stacking energy: -63.411
Base-Backbone interact. energy: -0.531
local terms energy: -108.882832
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -16.095
Dist. restrs. and SS energy: 9.619 (S_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: 464
Temperature: 0.900000
Total energy: -571.861921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.727280 (E_RNA)
where:
Base-Base interactions energy: -399.230
where: short stacking energy: -177.775
Base-Backbone interact. energy: -0.513
local terms energy: -178.984117
where:
bonds (distance) C4'-P energy: -34.512
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -36.618
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -59.003
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -564.639544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.639544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.227013 (E_RNA)
where:
Base-Base interactions energy: -389.376
where: short stacking energy: -173.503
Base-Backbone interact. energy: -0.022
local terms energy: -181.829300
where:
bonds (distance) C4'-P energy: -33.543
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -38.303
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -53.390
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -504.080906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.080906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.958868 (E_RNA)
where:
Base-Base interactions energy: -333.701
where: short stacking energy: -155.635
Base-Backbone interact. energy: -0.081
local terms energy: -177.176621
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -42.444
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 6.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -510.546712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.546712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.874811 (E_RNA)
where:
Base-Base interactions energy: -358.958
where: short stacking energy: -152.914
Base-Backbone interact. energy: -0.108
local terms energy: -159.809242
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -35.053
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -41.317
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -498.799665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.799665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.383451 (E_RNA)
where:
Base-Base interactions energy: -344.818
where: short stacking energy: -138.067
Base-Backbone interact. energy: -0.284
local terms energy: -161.280841
where:
bonds (distance) C4'-P energy: -32.996
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -42.388
Dist. restrs. and SS energy: 7.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -420.670780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.670780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.046985 (E_RNA)
where:
Base-Base interactions energy: -273.558
where: short stacking energy: -112.137
Base-Backbone interact. energy: -0.284
local terms energy: -154.204532
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 7.376 (S_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: 464
Temperature: 1.200000
Total energy: -434.553955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.553955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.568904 (E_RNA)
where:
Base-Base interactions energy: -280.483
where: short stacking energy: -128.520
Base-Backbone interact. energy: 0.132
local terms energy: -161.338512
where:
bonds (distance) C4'-P energy: -36.043
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -26.451
tors. eta vs tors. theta energy: -39.782
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -385.980302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.980302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.165168 (E_RNA)
where:
Base-Base interactions energy: -260.707
where: short stacking energy: -100.446
Base-Backbone interact. energy: -1.959
local terms energy: -131.498749
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -18.751
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -32.113
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -298.227462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.227462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.991156 (E_RNA)
where:
Base-Base interactions energy: -167.624
where: short stacking energy: -71.132
Base-Backbone interact. energy: -0.914
local terms energy: -141.453705
where:
bonds (distance) C4'-P energy: -34.597
bonds (distance) P-C4' energy: -38.865
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -13.744
Dist. restrs. and SS energy: 11.764 (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: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -304.073718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.824954 (E_RNA)
where:
Base-Base interactions energy: -197.981
where: short stacking energy: -90.760
Base-Backbone interact. energy: 1.646
local terms energy: -114.490326
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -20.270
tors. eta vs tors. theta energy: -15.440
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -568.768513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.768513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.050874 (E_RNA)
where:
Base-Base interactions energy: -401.316
where: short stacking energy: -163.739
Base-Backbone interact. energy: -0.606
local terms energy: -174.128840
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -34.777
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 7.282 (S_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: 465
Temperature: 0.950000
Total energy: -561.754687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.754687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.035946 (E_RNA)
where:
Base-Base interactions energy: -386.332
where: short stacking energy: -171.007
Base-Backbone interact. energy: -0.260
local terms energy: -181.444020
where:
bonds (distance) C4'-P energy: -37.636
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -53.293
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -534.662838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.662838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.286475 (E_RNA)
where:
Base-Base interactions energy: -373.682
where: short stacking energy: -154.572
Base-Backbone interact. energy: -0.629
local terms energy: -166.975029
where:
bonds (distance) C4'-P energy: -31.803
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -493.162548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.162548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.055364 (E_RNA)
where:
Base-Base interactions energy: -340.364
where: short stacking energy: -138.646
Base-Backbone interact. energy: -0.434
local terms energy: -159.257285
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -45.515
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -486.049102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.049102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.356522 (E_RNA)
where:
Base-Base interactions energy: -337.059
where: short stacking energy: -146.540
Base-Backbone interact. energy: -0.367
local terms energy: -154.930321
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -38.219
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -40.201
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -439.037995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.037995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.500760 (E_RNA)
where:
Base-Base interactions energy: -285.666
where: short stacking energy: -139.055
Base-Backbone interact. energy: -0.810
local terms energy: -159.025232
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -44.154
Dist. restrs. and SS energy: 6.463 (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: 465
Temperature: 1.200000
Total energy: -424.794570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.794570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.516591 (E_RNA)
where:
Base-Base interactions energy: -273.423
where: short stacking energy: -127.773
Base-Backbone interact. energy: 2.777
local terms energy: -160.870159
where:
bonds (distance) C4'-P energy: -32.875
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -39.600
Dist. restrs. and SS energy: 6.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -362.641303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.641303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.873251 (E_RNA)
where:
Base-Base interactions energy: -259.795
where: short stacking energy: -102.704
Base-Backbone interact. energy: -0.318
local terms energy: -109.760926
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -13.604
tors. eta vs tors. theta energy: -22.359
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -294.676226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.676226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.239338 (E_RNA)
where:
Base-Base interactions energy: -176.515
where: short stacking energy: -76.640
Base-Backbone interact. energy: -2.560
local terms energy: -125.164224
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -24.841
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -23.218
Dist. restrs. and SS energy: 9.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -287.591858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.591858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.359901 (E_RNA)
where:
Base-Base interactions energy: -171.724
where: short stacking energy: -75.741
Base-Backbone interact. energy: -0.261
local terms energy: -121.374803
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -16.927
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -574.966072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.966072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.866577 (E_RNA)
where:
Base-Base interactions energy: -398.500
where: short stacking energy: -177.799
Base-Backbone interact. energy: -0.514
local terms energy: -184.018243
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -38.368
flat angles P-C4'-P energy: -27.509
tors. eta vs tors. theta energy: -56.238
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -558.227762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.227762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.035104 (E_RNA)
where:
Base-Base interactions energy: -385.925
where: short stacking energy: -167.720
Base-Backbone interact. energy: -1.124
local terms energy: -177.986258
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -38.416
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -58.463
Dist. restrs. and SS energy: 6.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -528.880507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.880507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.136569 (E_RNA)
where:
Base-Base interactions energy: -368.217
where: short stacking energy: -158.833
Base-Backbone interact. energy: -0.255
local terms energy: -167.665066
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -37.617
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -49.646
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -516.387953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.387953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.171877 (E_RNA)
where:
Base-Base interactions energy: -350.436
where: short stacking energy: -145.708
Base-Backbone interact. energy: -0.651
local terms energy: -172.085070
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -34.446
flat angles C4'-P-C4' energy: -39.310
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 6.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -482.667081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.667081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.298282 (E_RNA)
where:
Base-Base interactions energy: -337.044
where: short stacking energy: -144.957
Base-Backbone interact. energy: -0.615
local terms energy: -151.639220
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -431.297261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.297261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.850765 (E_RNA)
where:
Base-Base interactions energy: -290.113
where: short stacking energy: -138.830
Base-Backbone interact. energy: -0.278
local terms energy: -147.459143
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -40.958
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -411.635893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.635893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.158357 (E_RNA)
where:
Base-Base interactions energy: -278.496
where: short stacking energy: -127.573
Base-Backbone interact. energy: -0.036
local terms energy: -139.814007
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -36.889
Dist. restrs. and SS energy: 6.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -381.520838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.520838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.017585 (E_RNA)
where:
Base-Base interactions energy: -253.106
where: short stacking energy: -118.500
Base-Backbone interact. energy: -0.589
local terms energy: -135.321792
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -10.680
tors. eta vs tors. theta energy: -31.817
Dist. restrs. and SS energy: 7.497 (S_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: 466
Temperature: 1.300000
Total energy: -337.061359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.061359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.826516 (E_RNA)
where:
Base-Base interactions energy: -196.888
where: short stacking energy: -86.399
Base-Backbone interact. energy: -0.236
local terms energy: -146.702308
where:
bonds (distance) C4'-P energy: -34.953
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -21.774
Dist. restrs. and SS energy: 6.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -257.284520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.344064 (E_RNA)
where:
Base-Base interactions energy: -158.897
where: short stacking energy: -71.099
Base-Backbone interact. energy: 1.317
local terms energy: -108.764395
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -28.601
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -8.842
Dist. restrs. and SS energy: 9.060 (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: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -573.121946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.121946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.764870 (E_RNA)
where:
Base-Base interactions energy: -401.727
where: short stacking energy: -177.839
Base-Backbone interact. energy: -0.062
local terms energy: -177.976614
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -36.232
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -52.963
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -554.913506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.913506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.776069 (E_RNA)
where:
Base-Base interactions energy: -385.987
where: short stacking energy: -178.531
Base-Backbone interact. energy: -0.185
local terms energy: -176.604169
where:
bonds (distance) C4'-P energy: -34.375
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -37.272
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -53.815
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: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -533.888910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.888910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.192262 (E_RNA)
where:
Base-Base interactions energy: -378.397
where: short stacking energy: -154.593
Base-Backbone interact. energy: 0.387
local terms energy: -163.182965
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -492.908822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.821313 (E_RNA)
where:
Base-Base interactions energy: -338.159
where: short stacking energy: -138.536
Base-Backbone interact. energy: 0.063
local terms energy: -160.725605
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -41.247
Dist. restrs. and SS energy: 5.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -493.694737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.694737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.565902 (E_RNA)
where:
Base-Base interactions energy: -334.682
where: short stacking energy: -128.971
Base-Backbone interact. energy: -0.777
local terms energy: -164.106981
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -34.706
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -44.274
Dist. restrs. and SS energy: 5.871 (S_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: 467
Temperature: 1.150000
Total energy: -438.339842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.845361 (E_RNA)
where:
Base-Base interactions energy: -300.396
where: short stacking energy: -136.645
Base-Backbone interact. energy: 0.466
local terms energy: -145.915119
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -37.867
Dist. restrs. and SS energy: 7.506 (S_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: 467
Temperature: 1.200000
Total energy: -417.703977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.703977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.220632 (E_RNA)
where:
Base-Base interactions energy: -285.002
where: short stacking energy: -134.275
Base-Backbone interact. energy: -0.846
local terms energy: -138.372338
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -36.482
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -359.290903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.290903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.512053 (E_RNA)
where:
Base-Base interactions energy: -233.121
where: short stacking energy: -110.609
Base-Backbone interact. energy: 1.143
local terms energy: -137.534406
where:
bonds (distance) C4'-P energy: -30.805
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -28.826
Dist. restrs. and SS energy: 10.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -333.877206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.663673 (E_RNA)
where:
Base-Base interactions energy: -203.231
where: short stacking energy: -92.461
Base-Backbone interact. energy: -0.760
local terms energy: -136.671752
where:
bonds (distance) C4'-P energy: -32.633
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -23.605
Dist. restrs. and SS energy: 6.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -253.499413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.499413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.993463 (E_RNA)
where:
Base-Base interactions energy: -156.293
where: short stacking energy: -73.993
Base-Backbone interact. energy: -0.938
local terms energy: -105.763335
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -19.909
flat angles P-C4'-P energy: -13.645
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -563.400804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.400804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.691518 (E_RNA)
where:
Base-Base interactions energy: -385.669
where: short stacking energy: -168.013
Base-Backbone interact. energy: -0.022
local terms energy: -184.999799
where:
bonds (distance) C4'-P energy: -36.971
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -35.261
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -55.303
Dist. restrs. and SS energy: 7.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -562.646828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.076192 (E_RNA)
where:
Base-Base interactions energy: -384.594
where: short stacking energy: -177.502
Base-Backbone interact. energy: -1.295
local terms energy: -183.186870
where:
bonds (distance) C4'-P energy: -35.385
bonds (distance) P-C4' energy: -38.160
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -50.880
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -520.310533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.310533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.720136 (E_RNA)
where:
Base-Base interactions energy: -352.601
where: short stacking energy: -147.379
Base-Backbone interact. energy: -0.217
local terms energy: -173.901661
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -36.203
flat angles P-C4'-P energy: -30.507
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -538.065259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.065259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.054194 (E_RNA)
where:
Base-Base interactions energy: -359.889
where: short stacking energy: -159.361
Base-Backbone interact. energy: -0.200
local terms energy: -184.965235
where:
bonds (distance) C4'-P energy: -33.940
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -437.834457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.004006 (E_RNA)
where:
Base-Base interactions energy: -293.830
where: short stacking energy: -136.541
Base-Backbone interact. energy: -0.162
local terms energy: -151.011643
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -38.975
Dist. restrs. and SS energy: 7.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -446.901232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.901232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.593010 (E_RNA)
where:
Base-Base interactions energy: -300.831
where: short stacking energy: -140.019
Base-Backbone interact. energy: 0.274
local terms energy: -153.036118
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -36.568
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -38.716
Dist. restrs. and SS energy: 6.692 (S_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: 468
Temperature: 1.200000
Total energy: -415.497429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.497429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.551685 (E_RNA)
where:
Base-Base interactions energy: -267.509
where: short stacking energy: -108.610
Base-Backbone interact. energy: -1.191
local terms energy: -153.851185
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -35.276
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -34.171
Dist. restrs. and SS energy: 7.054 (S_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: 468
Temperature: 1.250000
Total energy: -369.588298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.588298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.187946 (E_RNA)
where:
Base-Base interactions energy: -261.451
where: short stacking energy: -103.855
Base-Backbone interact. energy: 1.106
local terms energy: -115.842944
where:
bonds (distance) C4'-P energy: -30.645
bonds (distance) P-C4' energy: -20.568
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -22.495
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -338.473054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.980127 (E_RNA)
where:
Base-Base interactions energy: -211.724
where: short stacking energy: -99.006
Base-Backbone interact. energy: 0.542
local terms energy: -134.798262
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -26.068
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -278.882604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.882604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.619262 (E_RNA)
where:
Base-Base interactions energy: -166.757
where: short stacking energy: -63.018
Base-Backbone interact. energy: -0.844
local terms energy: -118.018431
where:
bonds (distance) C4'-P energy: -36.214
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -16.667
Dist. restrs. and SS energy: 6.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -570.022785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.022785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.473706 (E_RNA)
where:
Base-Base interactions energy: -398.085
where: short stacking energy: -169.250
Base-Backbone interact. energy: -0.108
local terms energy: -178.280393
where:
bonds (distance) C4'-P energy: -30.752
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -37.720
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -53.312
Dist. restrs. and SS energy: 6.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -552.036123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.036123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.287242 (E_RNA)
where:
Base-Base interactions energy: -388.060
where: short stacking energy: -167.212
Base-Backbone interact. energy: -1.819
local terms energy: -168.408995
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -50.187
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -533.681049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.681049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.461500 (E_RNA)
where:
Base-Base interactions energy: -385.430
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.259
local terms energy: -154.772526
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -25.669
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -518.726639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.726639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.911641 (E_RNA)
where:
Base-Base interactions energy: -352.949
where: short stacking energy: -146.880
Base-Backbone interact. energy: -0.578
local terms energy: -171.385099
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -34.550
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -44.719
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: 5, replica: 2
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -455.627697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.627697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.095183 (E_RNA)
where:
Base-Base interactions energy: -299.185
where: short stacking energy: -138.071
Base-Backbone interact. energy: -0.390
local terms energy: -163.520362
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -39.035
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 7.467 (S_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: 469
Temperature: 1.150000
Total energy: -437.650080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.650080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.733725 (E_RNA)
where:
Base-Base interactions energy: -305.378
where: short stacking energy: -137.238
Base-Backbone interact. energy: 0.036
local terms energy: -139.391980
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -21.508
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -36.009
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -422.824018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.824018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.344032 (E_RNA)
where:
Base-Base interactions energy: -278.414
where: short stacking energy: -134.928
Base-Backbone interact. energy: -0.459
local terms energy: -152.471273
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -38.226
Dist. restrs. and SS energy: 8.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -367.798454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.798454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.064151 (E_RNA)
where:
Base-Base interactions energy: -249.846
where: short stacking energy: -115.032
Base-Backbone interact. energy: -0.726
local terms energy: -129.491972
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -28.922
Dist. restrs. and SS energy: 12.266 (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: 3
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -339.661399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.661399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.204691 (E_RNA)
where:
Base-Base interactions energy: -215.974
where: short stacking energy: -93.781
Base-Backbone interact. energy: -1.356
local terms energy: -128.874146
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -19.624
Dist. restrs. and SS energy: 6.543 (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: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -286.243413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.243413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.498946 (E_RNA)
where:
Base-Base interactions energy: -182.874
where: short stacking energy: -79.254
Base-Backbone interact. energy: 3.860
local terms energy: -114.484930
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -21.823
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -19.383
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -581.565105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.565105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.056948 (E_RNA)
where:
Base-Base interactions energy: -399.690
where: short stacking energy: -179.192
Base-Backbone interact. energy: -0.010
local terms energy: -188.356836
where:
bonds (distance) C4'-P energy: -33.827
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -41.456
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -57.165
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -563.078800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.052934 (E_RNA)
where:
Base-Base interactions energy: -378.858
where: short stacking energy: -163.676
Base-Backbone interact. energy: -1.411
local terms energy: -189.784367
where:
bonds (distance) C4'-P energy: -35.784
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -37.434
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -55.163
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -521.443725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.443725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.797611 (E_RNA)
where:
Base-Base interactions energy: -365.864
where: short stacking energy: -146.730
Base-Backbone interact. energy: -0.502
local terms energy: -161.431709
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -538.911431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.911431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.008560 (E_RNA)
where:
Base-Base interactions energy: -364.119
where: short stacking energy: -164.444
Base-Backbone interact. energy: -0.094
local terms energy: -181.795641
where:
bonds (distance) C4'-P energy: -34.388
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -55.826
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -427.249982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.249982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.514855 (E_RNA)
where:
Base-Base interactions energy: -285.291
where: short stacking energy: -137.649
Base-Backbone interact. energy: -1.330
local terms energy: -146.893425
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -38.330
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -37.532
Dist. restrs. and SS energy: 6.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -447.777219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.704167 (E_RNA)
where:
Base-Base interactions energy: -303.432
where: short stacking energy: -128.056
Base-Backbone interact. energy: -0.703
local terms energy: -150.569427
where:
bonds (distance) C4'-P energy: -37.703
bonds (distance) P-C4' energy: -33.766
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -30.294
Dist. restrs. and SS energy: 6.927 (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: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -372.352756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.084119 (E_RNA)
where:
Base-Base interactions energy: -240.790
where: short stacking energy: -93.178
Base-Backbone interact. energy: -0.775
local terms energy: -136.693955
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -27.418
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -400.382932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.802581 (E_RNA)
where:
Base-Base interactions energy: -265.858
where: short stacking energy: -118.338
Base-Backbone interact. energy: -0.216
local terms energy: -140.728602
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -34.594
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -32.260
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -317.096951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.096951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.446411 (E_RNA)
where:
Base-Base interactions energy: -207.318
where: short stacking energy: -95.223
Base-Backbone interact. energy: -1.264
local terms energy: -113.864059
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -23.130
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -25.702
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -308.628265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.744776 (E_RNA)
where:
Base-Base interactions energy: -201.011
where: short stacking energy: -99.808
Base-Backbone interact. energy: -0.173
local terms energy: -112.560859
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -18.067
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -584.713098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.713098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.812080 (E_RNA)
where:
Base-Base interactions energy: -413.208
where: short stacking energy: -184.465
Base-Backbone interact. energy: -0.026
local terms energy: -178.578539
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -56.650
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -558.991519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.991519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.155758 (E_RNA)
where:
Base-Base interactions energy: -374.734
where: short stacking energy: -161.278
Base-Backbone interact. energy: -0.648
local terms energy: -190.774676
where:
bonds (distance) C4'-P energy: -33.471
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -36.358
flat angles P-C4'-P energy: -28.642
tors. eta vs tors. theta energy: -57.849
Dist. restrs. and SS energy: 7.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -531.573698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.149248 (E_RNA)
where:
Base-Base interactions energy: -363.547
where: short stacking energy: -153.451
Base-Backbone interact. energy: -0.340
local terms energy: -175.585440
where:
bonds (distance) C4'-P energy: -35.057
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -37.203
flat angles P-C4'-P energy: -25.924
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -523.495897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.495897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.050103 (E_RNA)
where:
Base-Base interactions energy: -358.897
where: short stacking energy: -149.076
Base-Backbone interact. energy: 0.318
local terms energy: -172.470940
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -38.584
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 7.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -452.195732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.869725 (E_RNA)
where:
Base-Base interactions energy: -303.571
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.288
local terms energy: -156.010700
where:
bonds (distance) C4'-P energy: -29.446
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -40.233
Dist. restrs. and SS energy: 7.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -423.723369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.723369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.935801 (E_RNA)
where:
Base-Base interactions energy: -286.555
where: short stacking energy: -118.249
Base-Backbone interact. energy: -2.519
local terms energy: -142.058773
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -37.271
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -26.663
tors. eta vs tors. theta energy: -26.007
Dist. restrs. and SS energy: 7.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -384.029658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.029658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.764737 (E_RNA)
where:
Base-Base interactions energy: -257.037
where: short stacking energy: -114.193
Base-Backbone interact. energy: -0.232
local terms energy: -134.495978
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -31.081
Dist. restrs. and SS energy: 7.735 (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: 7
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -385.551239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.029254 (E_RNA)
where:
Base-Base interactions energy: -264.434
where: short stacking energy: -121.459
Base-Backbone interact. energy: -0.149
local terms energy: -126.446966
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -25.566
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -299.785281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.785281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.468433 (E_RNA)
where:
Base-Base interactions energy: -190.787
where: short stacking energy: -73.707
Base-Backbone interact. energy: 0.600
local terms energy: -115.281271
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -16.151
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -248.536825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.536825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.712656 (E_RNA)
where:
Base-Base interactions energy: -143.748
where: short stacking energy: -69.624
Base-Backbone interact. energy: -1.728
local terms energy: -108.237028
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -16.501
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -585.181267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.181267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.019962 (E_RNA)
where:
Base-Base interactions energy: -402.151
where: short stacking energy: -174.579
Base-Backbone interact. energy: 0.142
local terms energy: -189.010831
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -32.728
flat angles C4'-P-C4' energy: -41.616
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -57.869
Dist. restrs. and SS energy: 5.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -549.961224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.098554 (E_RNA)
where:
Base-Base interactions energy: -374.829
where: short stacking energy: -167.538
Base-Backbone interact. energy: -1.422
local terms energy: -179.848409
where:
bonds (distance) C4'-P energy: -33.427
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -54.097
Dist. restrs. and SS energy: 6.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -523.363257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.315469 (E_RNA)
where:
Base-Base interactions energy: -357.177
where: short stacking energy: -164.640
Base-Backbone interact. energy: -0.226
local terms energy: -172.911957
where:
bonds (distance) C4'-P energy: -33.379
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -55.489
Dist. restrs. and SS energy: 6.952 (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: 10
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -513.604676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.604676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.091181 (E_RNA)
where:
Base-Base interactions energy: -365.057
where: short stacking energy: -155.962
Base-Backbone interact. energy: -1.465
local terms energy: -152.569623
where:
bonds (distance) C4'-P energy: -21.587
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -434.820703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.059204 (E_RNA)
where:
Base-Base interactions energy: -293.293
where: short stacking energy: -131.358
Base-Backbone interact. energy: -0.303
local terms energy: -148.463693
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -34.032
Dist. restrs. and SS energy: 7.239 (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: 6
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -429.780714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.290441 (E_RNA)
where:
Base-Base interactions energy: -302.310
where: short stacking energy: -123.225
Base-Backbone interact. energy: -0.519
local terms energy: -133.462147
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -36.393
Dist. restrs. and SS energy: 6.510 (S_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: 472
Temperature: 1.200000
Total energy: -472.557768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.557768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.444201 (E_RNA)
where:
Base-Base interactions energy: -330.699
where: short stacking energy: -146.613
Base-Backbone interact. energy: 0.144
local terms energy: -150.162012
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -363.948329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.948329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.866279 (E_RNA)
where:
Base-Base interactions energy: -245.149
where: short stacking energy: -104.219
Base-Backbone interact. energy: -0.977
local terms energy: -124.740365
where:
bonds (distance) C4'-P energy: -18.993
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -25.270
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -28.178
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -334.450812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.450812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.655216 (E_RNA)
where:
Base-Base interactions energy: -216.074
where: short stacking energy: -99.265
Base-Backbone interact. energy: -0.357
local terms energy: -124.223690
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -14.550
tors. eta vs tors. theta energy: -28.650
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -242.541191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.541191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.155990 (E_RNA)
where:
Base-Base interactions energy: -160.632
where: short stacking energy: -60.509
Base-Backbone interact. energy: 0.024
local terms energy: -88.547969
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -4.274
Dist. restrs. and SS energy: 6.615 (S_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: 473
Temperature: 0.900000
Total energy: -581.070513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.493606 (E_RNA)
where:
Base-Base interactions energy: -407.245
where: short stacking energy: -164.023
Base-Backbone interact. energy: -0.142
local terms energy: -180.106734
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -24.502
tors. eta vs tors. theta energy: -53.940
Dist. restrs. and SS energy: 6.423 (S_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: 473
Temperature: 0.950000
Total energy: -553.389131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.389131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.044511 (E_RNA)
where:
Base-Base interactions energy: -380.867
where: short stacking energy: -155.256
Base-Backbone interact. energy: -0.174
local terms energy: -179.003511
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -36.709
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -51.995
Dist. restrs. and SS energy: 6.655 (S_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: 473
Temperature: 1.000000
Total energy: -549.189241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.189241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.103044 (E_RNA)
where:
Base-Base interactions energy: -371.507
where: short stacking energy: -167.049
Base-Backbone interact. energy: -1.018
local terms energy: -183.578207
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -38.045
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -53.178
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -520.513682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.513682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.026113 (E_RNA)
where:
Base-Base interactions energy: -354.447
where: short stacking energy: -148.282
Base-Backbone interact. energy: -1.075
local terms energy: -172.629536
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -40.037
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 7.512 (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: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -412.551292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.632821 (E_RNA)
where:
Base-Base interactions energy: -271.155
where: short stacking energy: -128.794
Base-Backbone interact. energy: 0.207
local terms energy: -149.684259
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -33.205
flat angles C4'-P-C4' energy: -34.620
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -30.746
Dist. restrs. and SS energy: 8.082 (S_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: 473
Temperature: 1.150000
Total energy: -495.592050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.592050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.560809 (E_RNA)
where:
Base-Base interactions energy: -358.757
where: short stacking energy: -155.830
Base-Backbone interact. energy: 0.136
local terms energy: -143.939957
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -41.239
Dist. restrs. and SS energy: 6.969 (S_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: 473
Temperature: 1.200000
Total energy: -436.871816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.670430 (E_RNA)
where:
Base-Base interactions energy: -300.753
where: short stacking energy: -124.695
Base-Backbone interact. energy: 0.071
local terms energy: -142.988264
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -36.460
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -326.332769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.433556 (E_RNA)
where:
Base-Base interactions energy: -203.313
where: short stacking energy: -93.550
Base-Backbone interact. energy: -2.884
local terms energy: -128.236511
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -27.942
Dist. restrs. and SS energy: 8.101 (S_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: 473
Temperature: 1.300000
Total energy: -307.511877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.330328 (E_RNA)
where:
Base-Base interactions energy: -191.051
where: short stacking energy: -92.055
Base-Backbone interact. energy: -0.328
local terms energy: -125.951162
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -20.023
Dist. restrs. and SS energy: 9.818 (S_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: 473
Temperature: 1.350000
Total energy: -268.627142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.627142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.940196 (E_RNA)
where:
Base-Base interactions energy: -159.850
where: short stacking energy: -74.205
Base-Backbone interact. energy: -0.349
local terms energy: -114.948740
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: 0.929
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -580.634722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.634722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.251537 (E_RNA)
where:
Base-Base interactions energy: -406.254
where: short stacking energy: -171.779
Base-Backbone interact. energy: -0.067
local terms energy: -180.930307
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -38.025
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -55.096
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -553.010864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.010864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.973516 (E_RNA)
where:
Base-Base interactions energy: -382.459
where: short stacking energy: -162.601
Base-Backbone interact. energy: -1.738
local terms energy: -174.776804
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -36.208
flat angles C4'-P-C4' energy: -39.021
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -54.044
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -530.049776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.049776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.607362 (E_RNA)
where:
Base-Base interactions energy: -358.299
where: short stacking energy: -165.732
Base-Backbone interact. energy: -0.063
local terms energy: -179.245154
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -39.174
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -53.088
Dist. restrs. and SS energy: 7.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -507.944536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.944536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.517117 (E_RNA)
where:
Base-Base interactions energy: -353.190
where: short stacking energy: -154.079
Base-Backbone interact. energy: -0.912
local terms energy: -160.415727
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -40.617
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -515.224475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.224475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.543138 (E_RNA)
where:
Base-Base interactions energy: -357.059
where: short stacking energy: -160.486
Base-Backbone interact. energy: -0.189
local terms energy: -164.294746
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -37.484
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 6.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -460.829079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.210425 (E_RNA)
where:
Base-Base interactions energy: -313.689
where: short stacking energy: -136.621
Base-Backbone interact. energy: -0.137
local terms energy: -153.384431
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -36.778
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -39.581
Dist. restrs. and SS energy: 6.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -444.782010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.782010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.895973 (E_RNA)
where:
Base-Base interactions energy: -302.085
where: short stacking energy: -133.240
Base-Backbone interact. energy: 0.295
local terms energy: -150.106232
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -36.302
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -38.434
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -368.014059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.014059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.637360 (E_RNA)
where:
Base-Base interactions energy: -243.236
where: short stacking energy: -118.042
Base-Backbone interact. energy: -0.660
local terms energy: -140.209399
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -31.933
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -34.184
Dist. restrs. and SS energy: 14.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -319.727923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.727923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.328696 (E_RNA)
where:
Base-Base interactions energy: -224.684
where: short stacking energy: -83.561
Base-Backbone interact. energy: -1.025
local terms energy: -105.619526
where:
bonds (distance) C4'-P energy: -24.768
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -8.024
tors. eta vs tors. theta energy: -16.189
Dist. restrs. and SS energy: 11.601 (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: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -292.397316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.114029 (E_RNA)
where:
Base-Base interactions energy: -189.363
where: short stacking energy: -89.894
Base-Backbone interact. energy: -0.495
local terms energy: -109.255217
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -26.748
flat angles P-C4'-P energy: -7.747
tors. eta vs tors. theta energy: -17.936
Dist. restrs. and SS energy: 6.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -579.405128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.405128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.775084 (E_RNA)
where:
Base-Base interactions energy: -395.783
where: short stacking energy: -171.302
Base-Backbone interact. energy: 0.406
local terms energy: -190.397345
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -36.743
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -55.752
Dist. restrs. and SS energy: 6.370 (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: 9
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -556.817835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.817835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.050936 (E_RNA)
where:
Base-Base interactions energy: -387.480
where: short stacking energy: -165.217
Base-Backbone interact. energy: 0.002
local terms energy: -174.573096
where:
bonds (distance) C4'-P energy: -34.927
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -53.406
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -535.291037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.291037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.264874 (E_RNA)
where:
Base-Base interactions energy: -364.585
where: short stacking energy: -171.727
Base-Backbone interact. energy: -0.104
local terms energy: -177.575463
where:
bonds (distance) C4'-P energy: -36.458
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -55.725
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -500.372713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.177547 (E_RNA)
where:
Base-Base interactions energy: -345.998
where: short stacking energy: -137.526
Base-Backbone interact. energy: -0.204
local terms energy: -162.065404
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -33.972
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -37.643
Dist. restrs. and SS energy: 6.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -520.945481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.918389 (E_RNA)
where:
Base-Base interactions energy: -363.643
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.064
local terms energy: -163.314204
where:
bonds (distance) C4'-P energy: -29.719
bonds (distance) P-C4' energy: -34.254
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -475.216172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.216172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.313532 (E_RNA)
where:
Base-Base interactions energy: -320.469
where: short stacking energy: -138.331
Base-Backbone interact. energy: -0.629
local terms energy: -161.215290
where:
bonds (distance) C4'-P energy: -33.795
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -38.402
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -465.907669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.907669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.425732 (E_RNA)
where:
Base-Base interactions energy: -313.765
where: short stacking energy: -136.541
Base-Backbone interact. energy: -0.371
local terms energy: -157.289575
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -42.605
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -329.785711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.785711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.322647 (E_RNA)
where:
Base-Base interactions energy: -208.140
where: short stacking energy: -93.494
Base-Backbone interact. energy: -0.149
local terms energy: -130.033691
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -29.034
Dist. restrs. and SS energy: 8.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -301.885583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.885583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.140007 (E_RNA)
where:
Base-Base interactions energy: -204.015
where: short stacking energy: -91.391
Base-Backbone interact. energy: -0.816
local terms energy: -107.308405
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -10.918
tors. eta vs tors. theta energy: -15.662
Dist. restrs. and SS energy: 10.254 (S_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: 475
Temperature: 1.350000
Total energy: -299.463325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.463325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.818870 (E_RNA)
where:
Base-Base interactions energy: -172.761
where: short stacking energy: -72.126
Base-Backbone interact. energy: -0.907
local terms energy: -133.150180
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -37.270
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -21.388
Dist. restrs. and SS energy: 7.356 (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: 476
Temperature: 0.900000
Total energy: -592.666666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.666666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.047366 (E_RNA)
where:
Base-Base interactions energy: -407.005
where: short stacking energy: -180.503
Base-Backbone interact. energy: 0.160
local terms energy: -192.203077
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -37.151
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -28.433
tors. eta vs tors. theta energy: -55.013
Dist. restrs. and SS energy: 6.381 (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: 9
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -557.826032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.836904 (E_RNA)
where:
Base-Base interactions energy: -402.934
where: short stacking energy: -164.828
Base-Backbone interact. energy: -0.436
local terms energy: -162.785853
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -52.731
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -543.322595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.322595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.110669 (E_RNA)
where:
Base-Base interactions energy: -382.607
where: short stacking energy: -164.696
Base-Backbone interact. energy: -1.367
local terms energy: -167.136543
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -54.344
Dist. restrs. and SS energy: 7.788 (S_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: 476
Temperature: 1.050000
Total energy: -494.424871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.424871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.606335 (E_RNA)
where:
Base-Base interactions energy: -345.133
where: short stacking energy: -139.227
Base-Backbone interact. energy: -1.013
local terms energy: -154.460093
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 6.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -522.625080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.625080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.636364 (E_RNA)
where:
Base-Base interactions energy: -363.141
where: short stacking energy: -151.085
Base-Backbone interact. energy: -0.055
local terms energy: -167.517515
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -33.252
flat angles C4'-P-C4' energy: -37.327
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -46.696
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -461.956230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.956230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.733191 (E_RNA)
where:
Base-Base interactions energy: -319.658
where: short stacking energy: -124.783
Base-Backbone interact. energy: -0.069
local terms energy: -149.006857
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -40.645
Dist. restrs. and SS energy: 6.777 (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: 6
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -450.183627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.183627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.691527 (E_RNA)
where:
Base-Base interactions energy: -294.653
where: short stacking energy: -133.772
Base-Backbone interact. energy: -0.507
local terms energy: -163.052758
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -37.690
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -330.847899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.540030 (E_RNA)
where:
Base-Base interactions energy: -226.320
where: short stacking energy: -94.632
Base-Backbone interact. energy: 1.022
local terms energy: -115.601643
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -7.885
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: 9.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -311.528013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.528013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.493769 (E_RNA)
where:
Base-Base interactions energy: -183.823
where: short stacking energy: -82.031
Base-Backbone interact. energy: 4.257
local terms energy: -137.928040
where:
bonds (distance) C4'-P energy: -36.648
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -19.750
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -266.203434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.203434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.685445 (E_RNA)
where:
Base-Base interactions energy: -168.797
where: short stacking energy: -84.157
Base-Backbone interact. energy: -0.264
local terms energy: -105.624283
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -16.192
Dist. restrs. and SS energy: 8.482 (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: 477
Temperature: 0.900000
Total energy: -580.534973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.534973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.159461 (E_RNA)
where:
Base-Base interactions energy: -399.338
where: short stacking energy: -181.449
Base-Backbone interact. energy: -1.031
local terms energy: -186.790571
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -35.111
flat angles C4'-P-C4' energy: -35.233
flat angles P-C4'-P energy: -28.005
tors. eta vs tors. theta energy: -60.141
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -569.292788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.721077 (E_RNA)
where:
Base-Base interactions energy: -391.155
where: short stacking energy: -178.513
Base-Backbone interact. energy: -0.203
local terms energy: -184.363035
where:
bonds (distance) C4'-P energy: -35.800
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -61.730
Dist. restrs. and SS energy: 6.428 (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: 5
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -551.355338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.355338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.149637 (E_RNA)
where:
Base-Base interactions energy: -377.488
where: short stacking energy: -156.434
Base-Backbone interact. energy: -0.440
local terms energy: -180.221851
where:
bonds (distance) C4'-P energy: -33.905
bonds (distance) P-C4' energy: -34.037
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -55.177
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -540.567012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.567012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.283335 (E_RNA)
where:
Base-Base interactions energy: -365.613
where: short stacking energy: -154.457
Base-Backbone interact. energy: -0.751
local terms energy: -180.919129
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -35.464
flat angles C4'-P-C4' energy: -38.501
flat angles P-C4'-P energy: -31.201
tors. eta vs tors. theta energy: -50.468
Dist. restrs. and SS energy: 6.716 (S_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: 477
Temperature: 1.100000
Total energy: -479.816957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.816957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.823254 (E_RNA)
where:
Base-Base interactions energy: -326.449
where: short stacking energy: -140.155
Base-Backbone interact. energy: -0.349
local terms energy: -158.025175
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -35.327
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -41.469
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -466.778870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.250375 (E_RNA)
where:
Base-Base interactions energy: -319.054
where: short stacking energy: -136.702
Base-Backbone interact. energy: -0.747
local terms energy: -153.449216
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -28.602
tors. eta vs tors. theta energy: -35.662
Dist. restrs. and SS energy: 6.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -470.386892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.904676 (E_RNA)
where:
Base-Base interactions energy: -310.004
where: short stacking energy: -127.722
Base-Backbone interact. energy: -0.329
local terms energy: -165.571633
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -34.497
flat angles C4'-P-C4' energy: -36.830
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -46.674
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -317.564303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.555436 (E_RNA)
where:
Base-Base interactions energy: -218.998
where: short stacking energy: -106.104
Base-Backbone interact. energy: -0.343
local terms energy: -104.650547
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -14.138
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -17.400
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -357.483832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.974658 (E_RNA)
where:
Base-Base interactions energy: -221.561
where: short stacking energy: -95.837
Base-Backbone interact. energy: -0.896
local terms energy: -141.516852
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -27.394
Dist. restrs. and SS energy: 6.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -219.949860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.949860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.483384 (E_RNA)
where:
Base-Base interactions energy: -118.197
where: short stacking energy: -54.931
Base-Backbone interact. energy: -0.541
local terms energy: -112.745361
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -5.364
Dist. restrs. and SS energy: 11.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -586.385091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.385091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.072232 (E_RNA)
where:
Base-Base interactions energy: -404.579
where: short stacking energy: -174.562
Base-Backbone interact. energy: 0.315
local terms energy: -188.807758
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -37.468
flat angles C4'-P-C4' energy: -36.780
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -58.702
Dist. restrs. and SS energy: 6.687 (S_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: 478
Temperature: 0.950000
Total energy: -576.325551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.325551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.046998 (E_RNA)
where:
Base-Base interactions energy: -392.687
where: short stacking energy: -176.188
Base-Backbone interact. energy: -1.158
local terms energy: -189.202340
where:
bonds (distance) C4'-P energy: -35.418
bonds (distance) P-C4' energy: -33.405
flat angles C4'-P-C4' energy: -37.579
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -57.770
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -556.558308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.558308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.454119 (E_RNA)
where:
Base-Base interactions energy: -386.267
where: short stacking energy: -166.944
Base-Backbone interact. energy: -0.187
local terms energy: -177.000349
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -32.456
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -28.401
tors. eta vs tors. theta energy: -53.463
Dist. restrs. and SS energy: 6.896 (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: 5
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -517.770137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.770137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.302029 (E_RNA)
where:
Base-Base interactions energy: -352.078
where: short stacking energy: -153.071
Base-Backbone interact. energy: -0.295
local terms energy: -171.928648
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -35.879
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -464.647905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.464527 (E_RNA)
where:
Base-Base interactions energy: -321.434
where: short stacking energy: -130.595
Base-Backbone interact. energy: -0.457
local terms energy: -149.573298
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -37.641
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -446.001665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.001665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.918312 (E_RNA)
where:
Base-Base interactions energy: -307.756
where: short stacking energy: -125.921
Base-Backbone interact. energy: -0.368
local terms energy: -143.794287
where:
bonds (distance) C4'-P energy: -35.744
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -38.125
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -464.779905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.779905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.210920 (E_RNA)
where:
Base-Base interactions energy: -318.987
where: short stacking energy: -140.063
Base-Backbone interact. energy: -1.083
local terms energy: -151.141094
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -37.414
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -41.159
Dist. restrs. and SS energy: 6.431 (S_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: 478
Temperature: 1.250000
Total energy: -304.137072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.137072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.888479 (E_RNA)
where:
Base-Base interactions energy: -187.255
where: short stacking energy: -88.459
Base-Backbone interact. energy: -0.404
local terms energy: -124.252510
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -14.481
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -341.174369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.174369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.189891 (E_RNA)
where:
Base-Base interactions energy: -222.616
where: short stacking energy: -86.097
Base-Backbone interact. energy: -0.023
local terms energy: -125.550873
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -25.135
Dist. restrs. and SS energy: 7.016 (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: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -186.946123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.375463 (E_RNA)
where:
Base-Base interactions energy: -100.173
where: short stacking energy: -54.379
Base-Backbone interact. energy: -0.865
local terms energy: -95.338375
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -34.337
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: 2.706
Dist. restrs. and SS energy: 9.429 (S_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: 479
Temperature: 0.900000
Total energy: -558.507161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.918785 (E_RNA)
where:
Base-Base interactions energy: -382.953
where: short stacking energy: -166.023
Base-Backbone interact. energy: -0.114
local terms energy: -182.206199
where:
bonds (distance) C4'-P energy: -34.247
bonds (distance) P-C4' energy: -37.555
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -51.731
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -579.887411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.887411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.025713 (E_RNA)
where:
Base-Base interactions energy: -399.102
where: short stacking energy: -168.766
Base-Backbone interact. energy: -0.826
local terms energy: -186.125519
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -35.769
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -27.593
tors. eta vs tors. theta energy: -56.625
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -536.815354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.939237 (E_RNA)
where:
Base-Base interactions energy: -376.213
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.163
local terms energy: -167.562866
where:
bonds (distance) C4'-P energy: -32.545
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 7.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -511.361529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.361529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.429382 (E_RNA)
where:
Base-Base interactions energy: -352.668
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.111
local terms energy: -165.650573
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 7.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -459.681561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.681561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.504652 (E_RNA)
where:
Base-Base interactions energy: -319.203
where: short stacking energy: -137.818
Base-Backbone interact. energy: -0.297
local terms energy: -147.004095
where:
bonds (distance) C4'-P energy: -30.176
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -38.297
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -466.767851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.714891 (E_RNA)
where:
Base-Base interactions energy: -315.014
where: short stacking energy: -135.533
Base-Backbone interact. energy: -1.145
local terms energy: -157.556551
where:
bonds (distance) C4'-P energy: -29.916
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -42.598
Dist. restrs. and SS energy: 6.947 (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: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -422.558870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.558870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.865933 (E_RNA)
where:
Base-Base interactions energy: -279.236
where: short stacking energy: -121.086
Base-Backbone interact. energy: 0.485
local terms energy: -149.287408
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -35.053
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -34.447
Dist. restrs. and SS energy: 5.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -379.713350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.713350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.946637 (E_RNA)
where:
Base-Base interactions energy: -264.141
where: short stacking energy: -110.416
Base-Backbone interact. energy: -0.777
local terms energy: -122.028192
where:
bonds (distance) C4'-P energy: -14.754
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -23.713
tors. eta vs tors. theta energy: -33.022
Dist. restrs. and SS energy: 7.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -292.724674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.724674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.388113 (E_RNA)
where:
Base-Base interactions energy: -186.679
where: short stacking energy: -79.600
Base-Backbone interact. energy: -0.239
local terms energy: -115.470452
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -22.307
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -15.696
Dist. restrs. and SS energy: 9.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -237.275387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.984919 (E_RNA)
where:
Base-Base interactions energy: -138.985
where: short stacking energy: -72.973
Base-Backbone interact. energy: 0.653
local terms energy: -105.653679
where:
bonds (distance) C4'-P energy: -28.880
bonds (distance) P-C4' energy: -26.139
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -7.638
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -571.787882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.787882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.117107 (E_RNA)
where:
Base-Base interactions energy: -395.285
where: short stacking energy: -168.863
Base-Backbone interact. energy: -0.485
local terms energy: -183.346702
where:
bonds (distance) C4'-P energy: -35.919
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -41.182
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -52.726
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -566.291730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.291730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.255848 (E_RNA)
where:
Base-Base interactions energy: -401.289
where: short stacking energy: -172.587
Base-Backbone interact. energy: -0.129
local terms energy: -171.838235
where:
bonds (distance) C4'-P energy: -30.418
bonds (distance) P-C4' energy: -36.150
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -52.212
Dist. restrs. and SS energy: 6.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -522.722329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.722329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.642683 (E_RNA)
where:
Base-Base interactions energy: -364.289
where: short stacking energy: -166.838
Base-Backbone interact. energy: 0.930
local terms energy: -167.283176
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -34.564
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 7.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -527.896969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.896969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.114216 (E_RNA)
where:
Base-Base interactions energy: -372.012
where: short stacking energy: -149.770
Base-Backbone interact. energy: -0.603
local terms energy: -161.499250
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -44.513
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: 5, replica: 10
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -494.215105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.215105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.510680 (E_RNA)
where:
Base-Base interactions energy: -342.707
where: short stacking energy: -132.709
Base-Backbone interact. energy: -0.156
local terms energy: -158.648067
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -465.426629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.539876 (E_RNA)
where:
Base-Base interactions energy: -312.704
where: short stacking energy: -130.590
Base-Backbone interact. energy: -0.032
local terms energy: -159.803771
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -38.928
Dist. restrs. and SS energy: 7.113 (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: 4
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -377.577876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.939052 (E_RNA)
where:
Base-Base interactions energy: -255.122
where: short stacking energy: -118.738
Base-Backbone interact. energy: -0.619
local terms energy: -129.197553
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -28.768
Dist. restrs. and SS energy: 7.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -406.067524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.067524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.795397 (E_RNA)
where:
Base-Base interactions energy: -267.370
where: short stacking energy: -124.354
Base-Backbone interact. energy: -0.280
local terms energy: -146.145487
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -38.754
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -218.664184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.664184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.359066 (E_RNA)
where:
Base-Base interactions energy: -131.105
where: short stacking energy: -49.592
Base-Backbone interact. energy: 0.145
local terms energy: -95.399211
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -5.474
Dist. restrs. and SS energy: 7.695 (S_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: 480
Temperature: 1.350000
Total energy: -243.554508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.023446 (E_RNA)
where:
Base-Base interactions energy: -146.811
where: short stacking energy: -65.662
Base-Backbone interact. energy: 0.514
local terms energy: -105.725873
where:
bonds (distance) C4'-P energy: -33.588
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -5.274
Dist. restrs. and SS energy: 8.469 (S_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: 481
Temperature: 0.900000
Total energy: -578.391168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.391168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.396109 (E_RNA)
where:
Base-Base interactions energy: -402.373
where: short stacking energy: -172.255
Base-Backbone interact. energy: -0.430
local terms energy: -183.593362
where:
bonds (distance) C4'-P energy: -32.258
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -41.550
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -54.976
Dist. restrs. and SS energy: 8.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -564.116160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.116160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.849655 (E_RNA)
where:
Base-Base interactions energy: -395.135
where: short stacking energy: -175.444
Base-Backbone interact. energy: -0.347
local terms energy: -175.430158
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -55.433
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -517.168114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.168114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.137473 (E_RNA)
where:
Base-Base interactions energy: -354.505
where: short stacking energy: -155.061
Base-Backbone interact. energy: -0.128
local terms energy: -168.505211
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -46.441
Dist. restrs. and SS energy: 5.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -547.820846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.820846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.144967 (E_RNA)
where:
Base-Base interactions energy: -380.373
where: short stacking energy: -156.077
Base-Backbone interact. energy: -0.091
local terms energy: -173.680796
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -37.794
flat angles P-C4'-P energy: -25.959
tors. eta vs tors. theta energy: -48.958
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -481.350850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.229432 (E_RNA)
where:
Base-Base interactions energy: -345.413
where: short stacking energy: -146.909
Base-Backbone interact. energy: -0.151
local terms energy: -143.665136
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -42.246
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: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -471.598267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.598267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.012372 (E_RNA)
where:
Base-Base interactions energy: -338.203
where: short stacking energy: -136.468
Base-Backbone interact. energy: -0.898
local terms energy: -139.911362
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -38.326
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -409.419987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.419987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.296420 (E_RNA)
where:
Base-Base interactions energy: -271.282
where: short stacking energy: -126.597
Base-Backbone interact. energy: 0.485
local terms energy: -145.499176
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -32.512
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -427.955072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.955072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.706467 (E_RNA)
where:
Base-Base interactions energy: -293.203
where: short stacking energy: -130.479
Base-Backbone interact. energy: -0.210
local terms energy: -141.293473
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -37.829
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -233.293938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.528618 (E_RNA)
where:
Base-Base interactions energy: -118.675
where: short stacking energy: -75.234
Base-Backbone interact. energy: -2.394
local terms energy: -118.460090
where:
bonds (distance) C4'-P energy: -34.743
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -25.571
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -8.669
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -256.321022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.321022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.932634 (E_RNA)
where:
Base-Base interactions energy: -142.582
where: short stacking energy: -68.487
Base-Backbone interact. energy: -0.455
local terms energy: -119.895585
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -14.756
Dist. restrs. and SS energy: 6.612 (S_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: 482
Temperature: 0.900000
Total energy: -579.764821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.764821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.354885 (E_RNA)
where:
Base-Base interactions energy: -395.384
where: short stacking energy: -178.028
Base-Backbone interact. energy: -0.328
local terms energy: -190.642764
where:
bonds (distance) C4'-P energy: -31.942
bonds (distance) P-C4' energy: -36.429
flat angles C4'-P-C4' energy: -38.237
flat angles P-C4'-P energy: -28.845
tors. eta vs tors. theta energy: -55.189
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -574.627670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.627670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.432241 (E_RNA)
where:
Base-Base interactions energy: -395.383
where: short stacking energy: -179.634
Base-Backbone interact. energy: -0.864
local terms energy: -185.313002
where:
bonds (distance) C4'-P energy: -32.038
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -36.647
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -58.049
Dist. restrs. and SS energy: 6.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -545.985735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.985735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.225940 (E_RNA)
where:
Base-Base interactions energy: -386.483
where: short stacking energy: -165.008
Base-Backbone interact. energy: -0.180
local terms energy: -165.562061
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -505.930420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.899642 (E_RNA)
where:
Base-Base interactions energy: -347.388
where: short stacking energy: -140.665
Base-Backbone interact. energy: -0.236
local terms energy: -165.275339
where:
bonds (distance) C4'-P energy: -35.625
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 6.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -467.016154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.704966 (E_RNA)
where:
Base-Base interactions energy: -314.432
where: short stacking energy: -135.131
Base-Backbone interact. energy: -0.350
local terms energy: -157.923036
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -40.791
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -472.935123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.935123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.234438 (E_RNA)
where:
Base-Base interactions energy: -317.269
where: short stacking energy: -129.569
Base-Backbone interact. energy: -0.332
local terms energy: -162.633351
where:
bonds (distance) C4'-P energy: -33.472
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -29.480
tors. eta vs tors. theta energy: -35.053
Dist. restrs. and SS energy: 7.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -438.967600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.967600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.691579 (E_RNA)
where:
Base-Base interactions energy: -293.314
where: short stacking energy: -132.910
Base-Backbone interact. energy: -0.414
local terms energy: -152.664041
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -35.666
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -34.191
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -407.008237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.952207 (E_RNA)
where:
Base-Base interactions energy: -266.560
where: short stacking energy: -116.870
Base-Backbone interact. energy: -0.230
local terms energy: -148.785598
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -37.064
Dist. restrs. and SS energy: 7.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -281.832656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.832656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.047671 (E_RNA)
where:
Base-Base interactions energy: -162.469
where: short stacking energy: -81.135
Base-Backbone interact. energy: -0.282
local terms energy: -127.296956
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 8.215 (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: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -213.997908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.997908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.276187 (E_RNA)
where:
Base-Base interactions energy: -126.486
where: short stacking energy: -63.115
Base-Backbone interact. energy: -0.340
local terms energy: -97.450173
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -20.351
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -9.183
Dist. restrs. and SS energy: 10.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)